lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: HTPIAIPXCHEOJS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.52, ALogP 4.01, HBA 5, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): Cn1cc(-c2ccc3c(c2)NS(=O)(=O)N([C@@H]2CCN(C#N)C2)C3)cn1
InChIKey: GFMASVZXDKTYMF-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 358.43, ALogP 1.11, HBA 6, HBD 1, PSA 94.26, QED 0.81
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12
InChIKey: AGDPJTPIHZVGKV-DTQAZKPQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.56, ALogP 5.68, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): COc1ccc2c(c1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: ZMNZBIACDAJCIU-QFYYESIMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of benzylamine as substrate
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 314.29, ALogP 2.74, HBA 6, HBD 1, PSA 66.38, QED 0.87
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c(F)cccc1F
InChIKey: OONXDYPWXXXOSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.22, ALogP 5.65, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: OIYFPOOZLADOLC-SFTDATJTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.2
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): CN1CCN(c2nc(-c3cccc(Cl)c3)nc3[nH]cnc23)CC1
InChIKey: NZTWDRFYTMXGMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.81, ALogP 2.43, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21
InChIKey: IDPGYRZUXMISIF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 470.89, ALogP 3.05, HBA 8, HBD 1, PSA 99.24, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(CN3CCc4cc(Cl)ccc43)nn2)cc1
InChIKey: RXZRKSDZWAPRME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 27071 nM (pChEMBL 4.570000171661377)
Descriptors: MW 366.9, ALogP 4.78, HBA 4, HBD 0, PSA 33.95, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: VFCPBVXFGXUUQD-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 694.4, ALogP -1.23, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): COc1cccc2c1C(=O)C1=CC3CC4COC(CC=C(C)C)(C3=O)C14O2
InChIKey: BCWOTEDXJIJALN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 54680 nM (pChEMBL 4.260000228881836)
Descriptors: MW 366.41, ALogP 3.28, HBA 5, HBD 0, PSA 61.83, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1
InChIKey: VPDQUGSDBWZGQZ-XDJHFCHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.39, ALogP 0.73, HBA 6, HBD 4, PSA 142.08, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)O
InChIKey: ZKTQJMLALXDVCN-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.28, ALogP 4.06, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)=CCCC(C)CCOC1C=C(C)C(=O)O1
InChIKey: RPIYVGXHNAPROE-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 252.35, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: PBPVZICYPREQCO-MLMVTELGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1045.73
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(Cl)cc1
InChIKey: UILDNOHFNWMTAF-CHHVJCJISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 441.72, ALogP 5.32, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1F
InChIKey: VFEJDUBQCMGEIW-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.49, ALogP 3.87, HBA 7, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: RYSQDBURUZADDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.46, ALogP 5.57, HBA 5, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIKey: QHNVBJKDEBMRNI-UCLAIMLFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 540.54, ALogP 3.99, HBA 8, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(C#CCOc1ccccc1)nn2[C@@H]1CCCN(C(=O)/C=C/CBr)C1
InChIKey: LBSHASCUXNQZGS-DPTHPHEISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 495.38, ALogP 2.95, HBA 7, HBD 1, PSA 99.16, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: UKLYQVJGVRTICD-RBBKRZOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 517.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 507.01, ALogP 1.53, HBA 6, HBD 2, PSA 122.04, QED 0.59
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cn1
InChIKey: VZEZQYJRNLIIEN-TZMCWYRMSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.36, ALogP 1.41, HBA 7, HBD 3, PSA 130.82, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: GYNKNSSJZZGTKI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.41, ALogP 3.68, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccc(Cl)cc4)s3)cc2)o1
InChIKey: GCPKLYXKFNHNOB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 34160 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.92, ALogP 5.96, HBA 8, HBD 1, PSA 94.16, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccccc2)cc1
InChIKey: VOOFPWNMQDRDOE-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 349.39, ALogP 4.06, HBA 4, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): CC1(CCCCCC(=O)NCCOCCOCC(=O)NCc2cccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)c2)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: LYFZPZBIDTXHIZ-WEMUOSSPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1406.73
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Cl
InChIKey: DMUZNAYVDHFCSL-WMLDXEAASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 149.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 466.8, ALogP 4.26, HBA 5, HBD 2, PSA 63.88, QED 0.6
Compound (SMILES): CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1
InChIKey: PSTGWVGEODYPRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.44, ALogP 4.84, HBA 3, HBD 1, PSA 41.4, QED 0.72
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IVLLHKXPLMDWGL-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 510.04, ALogP 3.03, HBA 5, HBD 2, PSA 116.41, QED 0.55
Compound (SMILES): Cc1c(Cl)c2nncn2c2sc(C(=O)NC3CC3)c(N)c12
InChIKey: GJBTVOXIYOZSSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.79, ALogP 2.38, HBA 6, HBD 2, PSA 85.31, QED 0.76
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIKey: ZGYXFHLAPGZNDW-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.27, ALogP 3.58, HBA 5, HBD 5, PSA 109.6, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)cc13)C(=O)N2C
InChIKey: FPPOOEQSRLWFBN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 448.5, ALogP 3.64, HBA 6, HBD 1, PSA 93.53, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: UDQYUCSZAWJWQM-ZCMJGTOQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1657.86
Compound (SMILES): CNCc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1.Cl.Cl
InChIKey: XPTIBOQAGFAZMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 277.37, ALogP 3.51, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nnn[nH]3)ccc2n1C/C(F)=C/CN.Cl
InChIKey: RFHATPFYDXEBMU-WPTDRQDKSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.55, ALogP 2.86, HBA 7, HBD 2, PSA 122.79, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: NUMDANVMMRMHHS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: JQQWSATWNPDPGK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 20497 nM (pChEMBL 4.690000057220459)
Descriptors: MW 333.39, ALogP 3.45, HBA 4, HBD 1, PSA 51.46, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: FADSDPNPNCFOBJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.39, ALogP 2.16, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QRYODSLAGFEGKW-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 781.96, ALogP 1.84, HBA 7, HBD 11, PSA 247.25, QED 0.03
Compound (SMILES): CC(C)CN1CCn2cc(O)c(=O)cc2C1
InChIKey: CXWVUJOIZXBAME-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.29, ALogP 1.03, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1
InChIKey: YNOAURUBJUTHDB-HMAPJEAMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.5, ALogP 3.56, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): CC(c1ccc(Cl)cc1Cl)n1ncc2ncc(N3CCC(N4CCCCC4)CC3)nc21
InChIKey: CHPOROXQGMYUKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.43, ALogP 5.2, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1c[nH]cn1
InChIKey: CVMJXJSABDYOPX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 220.28, ALogP 1.72, HBA 3, HBD 1, PSA 61.35, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: JNAXLZQUFOGHPM-GQSZDRIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1757.08
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: NGFOPKGRCUHAFU-HEVHQYTRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1692.97
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4[nH]c(=O)oc34)[C@@H](C)CC[C@]12C
InChIKey: LQIJEZPZTNFSMI-YVUMSICPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.48, ALogP 5.17, HBA 3, HBD 2, PSA 66.23, QED 0.73
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(OC(F)F)c2)CC1
InChIKey: ARNBGJIPAMJRDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 497.51, ALogP 2.87, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nnnc2C(N)=N1
InChIKey: NXQAJOXTJCKILO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.37, ALogP 0.97, HBA 9, HBD 2, PSA 147.76, QED 0.68
Compound (SMILES): CCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: ZXWCVIPMPJIAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.54, ALogP 2.97, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(NCCCC(=O)O)n1
InChIKey: DZTWMQXAKJUHAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.51, ALogP 3.84, HBA 7, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: CIBYNSHRIWRSKF-XJEPUKKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 547.7, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(Oc2cc(N3CCCCC3)ccn2)ccc1-c1cccc2nccn12
InChIKey: PZMDYVORBITUDG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.45, ALogP 6.2, HBA 5, HBD 0, PSA 42.66, QED 0.38
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)c1cccc2c(-c3ccc(F)cc3)cc(-c3ccc(F)c(F)c3)nc12
InChIKey: DGFRGJSADOQCKK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 5 mins by agarose gel electrophoresis
Measurement: IC50 = 69650 nM (pChEMBL 4.159999847412109)
Descriptors: MW 535.51, ALogP 7.63, HBA 2, HBD 0, PSA 29.96, QED 0.21
Compound (SMILES): OCc1csc(-c2ccnc3[nH]ccc23)n1
InChIKey: DEQVBJXGQZCGGU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.28, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Nc1nc(-c2ccsc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: JTCJPWQFWRCCFL-RBNOTYSOSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 515.53, ALogP -2.55, HBA 15, HBD 6, PSA 238.03, QED 0.18
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBYWTFMZYQYRIY-BFVDTXDESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2900.55
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: XREPJMDICXWHAN-YFDWJFFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.6, ALogP 5.76, HBA 8, HBD 3, PSA 126.58, QED 0.15
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)COC3
InChIKey: GIYSJJMZTWPVLK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.39, ALogP 2.89, HBA 8, HBD 2, PSA 112.88, QED 0.5
Compound (SMILES): CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: BTUNVFBCMXHIAW-FZXJUDQJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 636.23, ALogP 4.94, HBA 6, HBD 1, PSA 82.55, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1
InChIKey: DCIAOGNUZCRUCZ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 2.29, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: UAWQZOLBOBCZJT-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 605.65, ALogP 2.41, HBA 10, HBD 2, PSA 144.39, QED 0.29
Compound (SMILES): COC(=O)Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: WPODWEIKVASINF-QZDAVUPASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.93, ALogP 1.89, HBA 8, HBD 3, PSA 105.45, QED 0.61
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CVJRDTQAGPSJHS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 491.03, ALogP 5.18, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1
InChIKey: QPEFRFPSZFTISD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.57, ALogP 5.04, HBA 8, HBD 3, PSA 105.57, QED 0.31
Compound (SMILES): CC(C)C(=O)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2
InChIKey: ZEPLUFMOFBPTLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 393.88, ALogP 4.58, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](OC)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: LTUJTWUNXSABMP-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.55, ALogP 1.95, HBA 9, HBD 2, PSA 149.78, QED 0.38
Compound (SMILES): CC(C)(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WCGSCRMHCHWSOJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.94, ALogP 2.32, HBA 6, HBD 3, PSA 94.3, QED 0.67
Compound (SMILES): CC(C)c1sc(CCNCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: KPXVJPDEUPQWKI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.56, ALogP 3.94, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cn1
InChIKey: ZYOWNWOWUNQHGK-NVXWUHKLSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.44, ALogP 2.93, HBA 6, HBD 3, PSA 103.37, QED 0.68
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)CCC3
InChIKey: ZCMQONFAFYIFTM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.42, ALogP 3.35, HBA 7, HBD 2, PSA 103.65, QED 0.51
Compound (SMILES): CN(C)CCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: IJQVBLGOXGPMMZ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0W1
Assay: Activation of p75NTR in C57BL/6 mouse brain assessed as suppression of carbachol-mediated persistant firing of entorhinal cortex after 15 mins by current-clamp technique
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP -1.5, HBA 8, HBD 1, PSA 94.16, QED 0.65
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: AKGAFPAMSJSPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.62, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.4
Compound (SMILES): Cn1cnc(C(O)CC2c3ccccc3-c3cncn32)c1
InChIKey: CMQVUMXNOXRMHF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.31, HBA 5, HBD 1, PSA 55.87, QED 0.8
Compound (SMILES): CCn1cc2ccc(NC(=O)COc3ccccc3C)cc2n1
InChIKey: ZAIYJGQQIMSRAE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.37, ALogP 3.38, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: XNXVLLZYFKJWLJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.45, ALogP 1.74, HBA 7, HBD 2, PSA 117, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: MDTUDYORONPVSU-AWCRTANDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 740.69, ALogP 3.66, HBA 8, HBD 4, PSA 190.28, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ATRYIFUPIMFUFF-BIFULUQQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 711.04, ALogP 8.62, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/OC1CCCCO1
InChIKey: LUKALPSJJUGGGR-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 464.34, ALogP 1, HBA 7, HBD 3, PSA 140.31, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: MDXPQQJSGHVAGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 696.75, ALogP 5.78, HBA 9, HBD 2, PSA 108.5, QED 0.19
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1c(O)cc(Cl)cc1Cl
InChIKey: HXVWFCIBBBLPHB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 322.19, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: PEWCUEKNYZSVSW-HOCLYGCPSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.91, ALogP 3.25, HBA 8, HBD 2, PSA 104.12, QED 0.57
Compound (SMILES): Cc1c(N2CCN(Cc3ccoc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FYOPPYJNYZQQDC-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.6, ALogP 4.14, HBA 8, HBD 1, PSA 89.64, QED 0.31
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccc(-c3nccs3)cc2)C1
InChIKey: PHPFYSQQYSUWJF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.53, ALogP 3.54, HBA 6, HBD 2, PSA 57.62, QED 0.64
Compound (SMILES): COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: JQXWAHWMFCOUSB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 5.14, HBA 6, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): Cc1nc2nc(C(C)C)[nH]c2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc(-c3nnc(C(F)(F)C(F)(F)C(=O)O)[nH]3)cc2)cc1
InChIKey: ZJYAXUISSVXYQC-HTLVZCCDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 763.8, ALogP 6.08, HBA 8, HBD 6, PSA 204.66, QED 0.08