lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: KKLHCMCSZHFUHY-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 393.45, ALogP 2, HBA 8, HBD 0, PSA 98.92, QED 0.65
Compound (SMILES): CC(C)c1ccc(CN(C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)C(C)C)cc1
InChIKey: CGSSYWLUTXVETH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 480.65, ALogP 5.71, HBA 4, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: WROQPSKLDRGJBM-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.25, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@@H](O)CO)nc1-c1cnn(C(C)C)c1
InChIKey: JBSDWBSLPALKIH-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.84 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.49, ALogP 2.22, HBA 8, HBD 3, PSA 116.4, QED 0.56
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JNNOQIIIKZZGMK-ACHIHNKUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1sc(cc1C)-c1ncnc3cc-2sc13
InChIKey: ZVYHTUONIJHJLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cc(F)cc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: DNHONPYJPUPDJP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 564.44, ALogP 7.99, HBA 5, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4cccc5oc6ccccc6c45)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: PUPPSOPBXBIBRZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 593.71, ALogP 5.64, HBA 9, HBD 2, PSA 124.33, QED 0.19
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIKey: RGWODBWXNYIQTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.59, ALogP 5.02, HBA 6, HBD 2, PSA 110.28, QED 0.32
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4cc(F)ccc34)C[C@@H]21
InChIKey: RYIUAQGKTYXNMD-NQFLRFLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.93, ALogP 5.64, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)c(F)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WMWICAXZEKCUFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.49, ALogP 5.39, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12
InChIKey: OJFOWKCXUALRQN-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 423.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): C=CCn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: CNCARDFKOBXULC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.56, ALogP 4.4, HBA 7, HBD 2, PSA 98.72, QED 0.21
Compound (SMILES): COCCOc1cc2ncnc(Sc3nc[nH]n3)c2cc1OCCOC
InChIKey: HQODWLCNCDNJDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.43, ALogP 1.95, HBA 9, HBD 1, PSA 104.27, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CLJQOLGEHRHPMG-YKXHUFBBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): COC(=O)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: XCWZEYZBAGSOOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 473.55, ALogP 3.51, HBA 9, HBD 0, PSA 109.61, QED 0.5
Compound (SMILES): COc1ccc([C@H]2OC(=O)N[C@@H]2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: ZJOAKCGQYZEHJL-AKZCCGJFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 688.54, ALogP 8.98, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: ZCZLQDQOPOVWHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.46, ALogP 3.18, HBA 4, HBD 1, PSA 76.44, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1Oc1c(Cl)cccc1Cl)NO
InChIKey: HFIJSVHGZTZLHT-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (1 to 482 reidue) expressed in sf9 cells using ZMAL(Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 20 mins by fluorimetric method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.16, ALogP 4.3, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1
InChIKey: YKOLLURPZYKVQY-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.48, ALogP 2.67, HBA 6, HBD 1, PSA 80.65, QED 0.62
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCCCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: AIUWMLSHQNDKMG-RPIXCULZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 525.77, ALogP 6.91, HBA 5, HBD 3, PSA 73.16, QED 0.24
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: LCMDYXPLHXUXLV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 503.63, ALogP 3.74, HBA 8, HBD 2, PSA 111.19, QED 0.3
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1N(C)C
InChIKey: ISBBVWCEVSGIHB-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): CNC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)ncn2)C1
InChIKey: BOTRGRDIRVJRGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 588.6, ALogP 2.99, HBA 10, HBD 3, PSA 152.48, QED 0.28
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(OC)c2ccccc2)n1
InChIKey: XRABYUHHDSKQAA-CJRSANABSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.43, ALogP 1.55, HBA 5, HBD 2, PSA 89.55, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc1
InChIKey: PQQKPIHPACVDAL-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 570.71, ALogP 3.53, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): CCc1ccc2c(c1)C(C1=CCN(C)CC1)=Nc1cc(C)ccc1N2
InChIKey: IWMPNKVRIUOVNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5, HBA 3, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCCC1
InChIKey: PRTBXQJUAQFMRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1
InChIKey: VMCGFFTVCVDBNN-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 310.4, ALogP 3.42, HBA 4, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1
InChIKey: AMDZNENPETWKSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 5.49, HBA 5, HBD 1, PSA 68.06, QED 0.3
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: DBDRKVDUXHMVFB-OUQQWPLESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 589.87, ALogP 4.4, HBA 4, HBD 4, PSA 92.92, QED 0.32
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5o4)CC3)oc12
InChIKey: UPTYBPOYVNYQMT-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 PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 583.61, ALogP 1.9, HBA 12, HBD 2, PSA 182.97, QED 0.3
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: WCFBNVGQXVMWGW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccc1O
InChIKey: QGFULWWYVZUOTH-SOFGYWHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 386.88, ALogP 3.41, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): Cc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)cccc1-c1nn(C)c(=O)o1
InChIKey: ZKAHFFVNALZECX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of Orai1/STIM1 (unknown origin) expressed in HEK293 cells assessed as reduction in Ca2+-release activated Ca2+ entry current by manual patch clamp based electrophysiological method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.4, ALogP 4.55, HBA 5, HBD 1, PSA 77.13, QED 0.52
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC(F)(F)CO
InChIKey: ZEDYCDTXWMJXCS-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 511.54, ALogP 4.74, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): CC(C)OCc1nc(C(C)NC(=O)C(C)Sc2ccnc3cc(Cl)ccc23)no1
InChIKey: IWBRPFYJHDLFFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 434.95, ALogP 4.55, HBA 7, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)Cc2nnco2)nn1C1CCCC1
InChIKey: FWFOGXHEHZPKPX-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 522.65, ALogP 4.28, HBA 9, HBD 1, PSA 107.54, QED 0.4
Compound (SMILES): COc1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2c1
InChIKey: ZQKJYEGULARCAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.41, ALogP 6.09, HBA 5, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: YEVZILDZTUEBRX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.66, ALogP 6.78, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(c(C)cc(O)c2C(=O)OC)O1
InChIKey: IBZPVNMDXKHJSJ-XIVJJAKOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 498.66, ALogP 6.92, HBA 6, HBD 1, PSA 82.06, QED 0.2
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c1OCc1ccccc1
InChIKey: QZNVCRYUPLFRHD-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.05, ALogP 5.88, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: AGOMRKDKPHWGMJ-VABKMULXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic subunit by fluorometric analysis
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 644.88, ALogP 0.88, HBA 8, HBD 10, PSA 241.62, QED 0.03
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cc4cc(Br)ccc4o3)cc2)c1C
InChIKey: WLOZFYFFDHJLDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 505.35, ALogP 5.24, HBA 6, HBD 3, PSA 126.47, QED 0.34
Compound (SMILES): C[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIKey: QYJNNXKXXHBTON-PRJMDXOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 215.06
Compound (SMILES): CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1
InChIKey: XZBQFIHUGFHQGB-QZTJIDSGSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro Assay: For determination of IC50 values, the reactions were carried out in 384-well white polypropylene plates (Nunc) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical, dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.45, ALogP 2.69, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): O=C(C[C@H]1CC[C@@H](Oc2ccnc3ccccc23)CC1)Nc1ccc(Cl)cc1
InChIKey: CEFZUMMXCKZZDF-UWUNEBHHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.9, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ncc2C)s1
InChIKey: BSUDUKKQFRGZBK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.63, ALogP 3.08, HBA 9, HBD 2, PSA 103.35, QED 0.56
Compound (SMILES): COCCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCCOC
InChIKey: TZZGDATUWBDUBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 390.41, ALogP -0.51, HBA 9, HBD 2, PSA 143.25, QED 0.29
Compound (SMILES): COc1cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c(Cl)c(OC)c1Cl
InChIKey: RWCAQQLPZYSTLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.26, ALogP 4.46, HBA 4, HBD 1, PSA 70.69, QED 0.7
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4cc(F)c(F)c(OC)c4)[C@@]2(C)C3)cc1
InChIKey: XASPQXYKXFSVPK-MYKRZTLLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.56, ALogP 5.82, HBA 5, HBD 1, PSA 56.51, QED 0.5
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: YTYSIVBLSXQKNP-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.47, ALogP 2.83, HBA 8, HBD 0, PSA 98.5, QED 0.54
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC/C=C/COc3cccc2c3)cc1OC
InChIKey: NDUCBUBAJQQVOX-YBMMQTEXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 5395 nM (pChEMBL 5.269999980926514)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3cc(-c4c(C)noc4C)ccn3c2NCC(=O)OC(C)(C)C)cc1
InChIKey: HUDPFRWAMPCZCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 448.52, ALogP 5.04, HBA 8, HBD 1, PSA 90.89, QED 0.41
Compound (SMILES): CCOC(=O)C1CNc2ccccc2O1
InChIKey: FGYXHLIMQKWPIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 207.23, ALogP 1.42, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(=O)n1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c2ccccc21
InChIKey: KGTTVEFSCZDNRM-HZHRSRAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 484.54, ALogP 3.78, HBA 6, HBD 1, PSA 114.83, QED 0.44
Compound (SMILES): CSc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: ZDFTZMJWTJLPRE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 208.26, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCCCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: UECRVJSYFGBEMU-RGWPEEHPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3c(ccn3-c3cccc(F)c3)c2)CC1
InChIKey: SKTKLIHVFFYOMX-KESTWPANSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.49, ALogP 4.83, HBA 3, HBD 2, PSA 54.26, QED 0.67
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3cnc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIKey: QWTUBLVEMRHUOG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.51, ALogP 2.95, HBA 8, HBD 1, PSA 107.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCN(c3nccs3)C2=O)cc1
InChIKey: WWDKFUWUTYNIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 338.41, ALogP 1.01, HBA 6, HBD 2, PSA 105.39, QED 0.87
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: AVQNMAAVLNGILD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.24, ALogP 5.72, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1
InChIKey: PCFXQMWOAVBSHP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 516.67, ALogP 4.92, HBA 7, HBD 1, PSA 85.17, QED 0.29
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc(N)nc4)ccc3C2=O)c1
InChIKey: MBDMJVWGSQCIOB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2(C(F)(F)F)CC2)n1
InChIKey: YRADBYWOOKSYIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.36, ALogP 2.39, HBA 8, HBD 1, PSA 99.75, QED 0.7
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)CN)CC3)c2[nH]c1=O
InChIKey: UVVAQGWHNXKWKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human partial length BRD4 BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.5, ALogP 1.73, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: ARLXYYCXTCKYLQ-QVWIHFFISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1092.33
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIKey: YHZIPBHANHEALT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 389.36, ALogP 3.22, HBA 5, HBD 1, PSA 83.58, QED 0.74
Compound (SMILES): C[C@@H]1CN(Cc2nnc(-c3cc4c(c(-c5cc(O)cc(F)c5)c3)CNC4=O)o2)C[C@H](C)O1
InChIKey: FVHPSVLYBRGURZ-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 6333 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.46, ALogP 3.1, HBA 7, HBD 2, PSA 100.72, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIKey: LXJLUMBCVCMVTB-SANMLTNESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.71, ALogP 6.09, HBA 3, HBD 3, PSA 67.15, QED 0.21
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)(C3)C2
InChIKey: HVRZKHZWMPYXIF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.64, ALogP 5.31, HBA 4, HBD 4, PSA 90.46, QED 0.21
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(F)F)c3)cc2)ncn1
InChIKey: KERBJUHOPWFOPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.4, ALogP 5.07, HBA 5, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): Cn1nc2cnc3ccc(-c4cncc(C(F)F)c4)cc3c2c1C1CCOCC1
InChIKey: ISIOGRVXKGDUFP-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 394.43, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(C(CC(=O)N(C)C)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: GRAHAXONRBKDFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.51, ALogP 3.99, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4cccs4)CC3)c(O)cc(O)c12
InChIKey: RNPMZVGNPDWZAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.54, ALogP 3.96, HBA 8, HBD 3, PSA 97.38, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(N)=O)cc3s2)c(Cl)c1Cl
InChIKey: TWQUSFPXFBUZAU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.36, ALogP 5.17, HBA 5, HBD 3, PSA 110.1, QED 0.36
Compound (SMILES): COc1cc([C@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32)cc(F)c1F
InChIKey: HHUWKZBMPIXQNI-PPYNKBHJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.53, ALogP 5.73, HBA 4, HBD 1, PSA 47.28, QED 0.55
Compound (SMILES): NC(=O)C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2O1
InChIKey: XGHHBASXPRXEDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.31, ALogP 3.98, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)c(Cl)c3)c3ccccc23)ccc1F
InChIKey: SRIWIBYSSAROFY-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.88, ALogP 5.94, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ASMZHBHDXLFTGW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 902.01, ALogP 9.03, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: HIMJVDQVZQMIPM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(F)cccc3Cl)ccc2O1
InChIKey: TZDXVCRDVFFQPV-HKMNZKMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 569.96, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): CC(C)NC(=O)CC(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: BGARCLJBHYNGIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.49, ALogP 4.99, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)CCOCC1
InChIKey: QUUHNARBUPOGBQ-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.56, ALogP 5.88, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: MHUMMKZACOLZTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 362.41, ALogP 1.56, HBA 6, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CCOP(=O)(/C=C/[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-QEKQBXGYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by Cheng-prusoff equation analysis
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZFNUYYFTMQCDOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.47, ALogP 3.13, HBA 7, HBD 2, PSA 105.95, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: ILRIRKDWLSDAHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.46, ALogP 2.63, HBA 7, HBD 3, PSA 114.45, QED 0.58
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1I
InChIKey: RBOMRQBLXTZKIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9141.13 nM (pChEMBL 5.039999961853027)
Descriptors: MW 514.39, ALogP 2.43, HBA 6, HBD 5, PSA 111.2, QED 0.18
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccc(C(=O)O)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: FCNZGVOVQZPBMQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.35, ALogP 5.47, HBA 6, HBD 4, PSA 141.61, QED 0.25