lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C[C@H]1CCNC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MRRYONVYYKRREG-MJGOQNOKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.47, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: MJWCDRMPNYBCEJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.45, ALogP 3.63, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CCC(C(=O)NC)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: IWXCXDYLJCLLER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.56, ALogP 3.49, HBA 4, HBD 1, PSA 71.41, QED 0.58
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-MNIJKNIISA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(N3CCCC3)cc2)cc1
InChIKey: IOYJKWLRSLSBER-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.6, ALogP 4.25, HBA 6, HBD 2, PSA 76.3, QED 0.57
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OXFQMPHEOJEHOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.54, ALogP 5.6, HBA 7, HBD 2, PSA 115.43, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(CCNCCCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: TWIYAMYOJBJETQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 663.65, ALogP 7.42, HBA 8, HBD 3, PSA 100.64, QED 0.09
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)n[nH]c2c(=O)[nH]1
InChIKey: VGEZNJXGAIKFKY-ZETCQYMHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: IIBMDGVYQXUMTJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.5, ALogP 3.22, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: JRNAXRGHBFTWNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.44, ALogP 3.58, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: RNRBTGMLYQDCTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 560.48, ALogP 7.82, HBA 6, HBD 1, PSA 79.46, QED 0.25
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QNJQQQVLZFBXCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.01, HBA 5, HBD 1, PSA 106.38, QED 0.67
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIKey: OKRLGXAKWOBIAW-YZZKKUAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 607.09, ALogP 4.6, HBA 9, HBD 1, PSA 116.98, QED 0.33
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)NCc4cn(-c5ccc(C)cc5)nn4)CC[C@]3(C)CC[C@]12C
InChIKey: ANUYEUAWJGXWQL-DZOSJAHZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 678.87, ALogP 7.36, HBA 8, HBD 2, PSA 123.41, QED 0.31
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Nc4cccc(O)c4)cc23)c1
InChIKey: FXZCSYXEGFNOPO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.36, ALogP 4.08, HBA 5, HBD 3, PSA 83.06, QED 0.52
Compound (SMILES): C/C(=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)C(=O)O
InChIKey: UJMZKOBSLDXUHY-ZRDHHNBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.62, ALogP 7.36, HBA 3, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): COc1cc(Cl)c2nc(-c3cccc4c(=O)n(C)cnc34)sc2c1
InChIKey: PLLCXVVMLTWMED-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.82, ALogP 3.87, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CC(C)CCn1cnc2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: OYTSXCFOGSTFSE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 333.34, ALogP 3.6, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): S=c1[nH]c2cccc(Cl)c2o1
InChIKey: XXRDNTGJMQMSLW-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 185.63, ALogP 3.14, HBA 2, HBD 1, PSA 28.93, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc([N+](=O)[O-])cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MJFVZPZGYDMVOQ-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 607.75, ALogP 6.61, HBA 7, HBD 1, PSA 86.1, QED 0.22
Compound (SMILES): Cn1c(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21
InChIKey: FKJDXCHMRVVEIN-DIINWTLSSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galactin-8 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 529.4, ALogP 2.69, HBA 9, HBD 4, PSA 134.27, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: NQSOKJPFCQSOTD-DJTZQDRGSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1218.3
Compound (SMILES): Cc1cc(=O)n2nc(-c3nccs3)c(-c3ccccc3)c2[nH]1
InChIKey: JQIPBBIHUSONHX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.37, ALogP 3.12, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cc[nH]n3)c2)cc1
InChIKey: KVTUKRKUQKPIDJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14 (unknown origin) expressed in HEK293 cells assessed as reduction in cAMP production incubated for 30 mins by ADP-glo assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 321.34, ALogP 3.34, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2cccnc2c1
InChIKey: ITOBUUHQPAHQSL-VOTSOKGWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 1761 nM (pChEMBL 5.75)
Descriptors: MW 289.34, ALogP 3.06, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=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: FENRDXNNEXLLLB-DXYQMANYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human 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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1160.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: CERNXUJSLZIQSI-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein using exogenous LDL and HDL in 2% human serum by liquid scintillation analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 697.55, ALogP 9.87, HBA 4, HBD 1, PSA 76.07, QED 0.19
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: DHOAUUFCDICXBZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 750.85, ALogP 7.72, HBA 11, HBD 0, PSA 118.15, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: QUJAHTSGLDPGHW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by isothermal titration calorimetric assay
Measurement: Kd = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 662.71, ALogP 2.67, HBA 12, HBD 2, PSA 202.14, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccccn3)C2=O)cc1
InChIKey: QNQHJPVWXIDHSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc(OCCCN4CCCC4)cc3)nc12
InChIKey: FGKRZODUTWDTSN-YRNVUSSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.48, ALogP 4.98, HBA 4, HBD 1, PSA 45.59, QED 0.59
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: KVWGGNAXZPZHJF-MEDUHNTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 catalytic activity in human MV4-11 cells
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 420.97, ALogP 2.78, HBA 8, HBD 3, PSA 116.31, QED 0.65
Compound (SMILES): C#CCN(C)C1=CC(=O)c2ccccc2C1=O
InChIKey: RIBONKYFCWAMKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 225.25, ALogP 1.51, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: NCVJKLXUNUOUQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 588.71, ALogP 6.7, HBA 6, HBD 3, PSA 112.24, QED 0.2
Compound (SMILES): O=C(CNC(=O)Nc1ccc(NC(=O)NCC(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1
InChIKey: PZRLCRMZASNWID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 596.65, ALogP 1.91, HBA 8, HBD 8, PSA 189.24, QED 0.18
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)CCN2CCOCC2)nc1-c1cnn(C(C)C)c1
InChIKey: AHIVAWQECJUEHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.6, ALogP 3.58, HBA 8, HBD 1, PSA 88.41, QED 0.56
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KBTIPGCKNKNELR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.56, ALogP 4.8, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cc(OC)c(OC)c(OC)c3)c2C1=O
InChIKey: CUJTYYSDKQNHNQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 180.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 628.68, ALogP 3.34, HBA 9, HBD 2, PSA 139.5, QED 0.27
Compound (SMILES): CCc1cccc([C@@H](O)C(=O)Nc2ccc(-c3cnc(N)c(C(=O)NC(C)C)c3)c(C)c2)c1
InChIKey: XHUVPVATWTZPPU-HSZRJFAPSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.55, ALogP 4.01, HBA 5, HBD 4, PSA 117.34, QED 0.44
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ZACQAIPSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): C[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SEPZBDMAVFVQDK-CQSZACIVSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 3.89, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccnc2)c(-c2cn(C)nn2)c1
InChIKey: LYFPCUDOWNNWNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCOCC6)ncnc5c4)n3)ccc2nn1C
InChIKey: BNKDFJAWTSUGGL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 480.58, ALogP 4.68, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: KQRHFQDQWOOXKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.53, ALogP 0.89, HBA 7, HBD 1, PSA 143.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-WBVHZDCISA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.25
Compound (SMILES): COc1cc(O)c(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC
InChIKey: FHVLXRHAPQPGIV-UJONTBEJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.52, ALogP 3.49, HBA 7, HBD 2, PSA 93.15, QED 0.73
Compound (SMILES): N#Cc1nc2ccc(Cl)cc2o1
InChIKey: WRGAPTQLONVIEY-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 178.58, ALogP 2.35, HBA 3, HBD 0, PSA 49.82, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: YWBAIMBUXVDTQE-OYSHDIIGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.46, ALogP 2.39, HBA 7, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(CC2CC2)c2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIKey: MWJGHTCAUIEAFC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.69, ALogP 4.19, HBA 8, HBD 0, PSA 95.94, QED 0.55
Compound (SMILES): CCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIKey: RFQYUCNHWNYTNR-XJKSGUPXSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.45, ALogP 1.95, HBA 6, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1
InChIKey: ZSWPHJIUNXODMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.38, ALogP 4.12, HBA 4, HBD 2, PSA 83.81, QED 0.68
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(OC)cc3)cccc21
InChIKey: OFPDGWCOJZKJBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 62010 nM (pChEMBL 4.210000038146973)
Descriptors: MW 337.49, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=C1C=C2CCCCC2C(=O)CC1
InChIKey: GSLKZJKDTJLOLQ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 178.23, ALogP 2.04, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: RGDQVIHERKSEDA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.42, ALogP 3.58, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]ccc3n2)cnc1Cl)c1ccccc1
InChIKey: CAKKADDYRGRSPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): COc1cc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)ccc1-c1ccoc1
InChIKey: OTTGMYGLDSVSJK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.57, ALogP 4.92, HBA 7, HBD 2, PSA 95.43, QED 0.38
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)c2)CC1
InChIKey: KMRRAHVRJDHPQG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIKey: TTZTXACJKBBXCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 866.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.5, ALogP 2.27, HBA 9, HBD 1, PSA 135.11, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NC(=O)c2ccccc2)CC1
InChIKey: JXFLXPMLHHQYHZ-SFTDATJTSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 393.53, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: PMYJNKKMLWTZIE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant full length human N-terminal FLAG-tagged PHD1 expressed in baculovirus expression system using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 2.86, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): O=c1c(Cl)c(-n2cc(CO)nn2)cnn1-c1ccccc1
InChIKey: NRWZQPFHFHOHGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated for 30 mins by DTNB assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.71, ALogP 0.96, HBA 7, HBD 1, PSA 85.83, QED 0.78
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-IFMUVJFISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4cccnc4)c3n2)cc(OC)c1OC
InChIKey: VDNSESRAGYRDGT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.46, ALogP 4.52, HBA 8, HBD 1, PSA 78.39, QED 0.51
Compound (SMILES): CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YGSNKVLPBKLHOH-TZFHGROLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1153.32
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cc4)c4ncnc(N)c34)ccc2o1
InChIKey: QSYWGDMGBBKVNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.4, ALogP 1.97, HBA 10, HBD 4, PSA 171, QED 0.25
Compound (SMILES): Cn1cc(-c2nn(C)c3cc(N)ccc23)cn1
InChIKey: OZQGOCHXNOWZQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 227.27, ALogP 1.56, HBA 5, HBD 1, PSA 61.66, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCCC(C(F)(F)F)C4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YNQBBWMJOALWNR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 663.72, ALogP 5.8, HBA 8, HBD 2, PSA 131.41, QED 0.22
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: XACFDXUMXKJFBZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 171.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.55, ALogP 3.84, HBA 4, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCN/C1=N\C#N
InChIKey: SHGAKPXLJNIFBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.46, ALogP 3.77, HBA 3, HBD 2, PSA 84.28, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)n([C@@H](C)c2ccccc2)n1
InChIKey: GHNDETUBWVFFHS-LEBIPQMGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 368.44, ALogP 1.35, HBA 5, HBD 3, PSA 96.25, QED 0.74
Compound (SMILES): O=C(NCCc1cccs1)Nc1ccc(Cl)cc1
InChIKey: GOTKACBYTSNYTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 3.77, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIKey: ROMPEXMBODHHSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.89, ALogP 5.44, HBA 6, HBD 1, PSA 53.52, QED 0.54
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(Cc3ccccc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: GSVSEJSONIWPEN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.52, ALogP 4.75, HBA 7, HBD 2, PSA 110.47, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(N)=O)c3)c(=O)oc2c1
InChIKey: QWLHHPHKMDMZOJ-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.52, ALogP 3.52, HBA 6, HBD 2, PSA 114.87, QED 0.48
Compound (SMILES): Cc1c(OCCCCOc2cncc(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: CODNVLPFPDYVJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.49, ALogP 4.65, HBA 6, HBD 2, PSA 105.95, QED 0.43
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIKey: FEXSQVDKSHZBNQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 515.63, ALogP 5.29, HBA 5, HBD 3, PSA 81.9, QED 0.31
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2cccc(C)c2)o1
InChIKey: RJHUUWFVZAMSCI-XIRDDKMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.48, ALogP 3.13, HBA 4, HBD 3, PSA 91.57, QED 0.74
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: HJCZOBLYJWGMDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 657.72, ALogP 4.22, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: LADJEJIWLZWLBM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.44, ALogP 4.45, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RANCBJGEACYPQV-UBJXRDOQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 661.85, ALogP 2.33, HBA 8, HBD 6, PSA 170.36, QED 0.09
Compound (SMILES): COC(=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
InChIKey: CWTRCSCVUVRNEL-BFPNUDOGSA-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 fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.59, ALogP 3.68, HBA 9, HBD 1, PSA 110.78, QED 0.43
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(O)cc3)c2C)c1
InChIKey: SERHTPMJGAUCNN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.41, ALogP 2.13, HBA 8, HBD 1, PSA 103.54, QED 0.73
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccnc(N)c4)ccc3C2=O)c1
InChIKey: TYRWWLZZPKKPMK-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: ZPRANXAOQIWXKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 16.04 nM (pChEMBL 7.789999961853027)
Descriptors: MW 498.93, ALogP 2.97, HBA 9, HBD 4, PSA 137.94, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(Cl)c(Cl)c2Cl)nc(C(=O)O)c1
InChIKey: UVFFAUBFTHDPGV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.6, ALogP 4.63, HBA 3, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3c(nc4ccccc43)c(N)n2)c1
InChIKey: VAHCRXIFIIHVQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 317.35, ALogP 3.09, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C(C)(C)C(=O)N4)c1F
InChIKey: NRJIQBICNLRGCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.4, ALogP 3.18, HBA 5, HBD 1, PSA 84, QED 0.83
Compound (SMILES): CCN(CCO)C(=S)SSC(=S)N(CC)CCO
InChIKey: OQYXONFXDGOXHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 328.55, ALogP 1.57, HBA 6, HBD 2, PSA 46.94, QED 0.56
Compound (SMILES): Cl.Cl.Nc1cccc2c(S(=O)(=O)NCC3CCCNC3)cccc12
InChIKey: SLAFNIUQZLNWNZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.43, ALogP 1.7, HBA 4, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)O)cc1)CCCCC2
InChIKey: WAOTWDWTZIRBEE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 4.44, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): O=C(O)[C@H]1NCC[C@H]1CCCB(O)O
InChIKey: AMHQFAXDSRWEOU-RQJHMYQMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 201.03
Compound (SMILES): CC(=O)c1cc2c(C)c3c(c(C)c2oc1=O)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)O3
InChIKey: CBJOAYJCGRJZGB-BSJBPABPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.71, ALogP 6.84, HBA 6, HBD 2, PSA 96.97, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(F)c(C)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: LZWNAMDDHSMCBZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 72100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 459.5, ALogP 1.55, HBA 7, HBD 2, PSA 123.05, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: HUJPRSPSMBVKRV-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(NCCc1cnc[nH]1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: OKBXKDFIKUZQNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.49, ALogP 4.48, HBA 4, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): O=S(=O)(NC1CC1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: PGXYURIWLBTQKR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.37, ALogP 2.81, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C/C(=O)O
InChIKey: IRQQCJRUKIGIIW-OQTZAMQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.57, ALogP 6.66, HBA 3, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F
InChIKey: AZIATJQXGGRMIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 424.41, ALogP 3.38, HBA 8, HBD 2, PSA 88.33, QED 0.49
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: FDLKJFQEVHDWOZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 472.6, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.47