lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
InChIKey: YXKWLEWSXAFUHE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.67, ALogP 4.94, HBA 8, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)C1CC1
InChIKey: QEOPCZCCWMDUAX-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.56, ALogP 3.3, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1CC3NCC2
InChIKey: NBDNEUOVIJYCGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)Nc1ccncc1
InChIKey: MCLVPSHVIARKSO-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.57, ALogP 4.62, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): COC1=CC(=O)C(=O)C(CCCCCCCCO)=C1OC
InChIKey: ZHBZOZURNWAVFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.36, ALogP 2.29, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LCTZUJGQLQPULD-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.82, ALogP 2.42, HBA 8, HBD 4, PSA 122.57, QED 0.32
Compound (SMILES): O=C(c1nnn(-c2cccc3ccccc23)n1)N1CCC(CO)CC1
InChIKey: RODMMJICQSCKCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.66, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCCc2ccccc2C1
InChIKey: ZXXIWRWFOAPPJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.52, ALogP 4.74, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21
InChIKey: CIIHIZKWQHRFRR-BGUDKVOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human THP1 cells assessed as receptor-mediated anti-inflammatory activity by measuring inhibition of LPS-induced IL-8 production
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.43, ALogP 5.73, HBA 4, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: BYPLKGHAMXDSGB-AWNIVKPZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.39, ALogP 5.88, HBA 2, HBD 0, PSA 29.96, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCN1CCCCC1
InChIKey: GXMWXTXGYXFVDJ-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 408.54, ALogP 4.99, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): CCC(CC)Oc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC)cc1
InChIKey: ZFGMPVOPIDNVGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): O=C(CSC(=S)NN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: AMEYZLRGIFKIJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 0.855 nM (pChEMBL 9.069999694824219)
Descriptors: MW 446.56, ALogP 1.17, HBA 9, HBD 2, PSA 91.85, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: GGJWXZIZVSUOEY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.62, ALogP 4.39, HBA 8, HBD 4, PSA 141.48, QED 0.17
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1O)NC1=C(C(=O)O)CCCC1
InChIKey: LRWGJXOTGDGXJE-WUXMJOGZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 311.34, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCN1C(Nc2nc3ccc(OC)cc3s2)=NCC12CN1CCC2CC1
InChIKey: IANXFXWOSCOLOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 371.51, ALogP 2.87, HBA 7, HBD 1, PSA 52.99, QED 0.9
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: UPOLOQZPGHKPJO-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of Halo-tagged histone H3.3 from NanoLuc-tagged full length human PCAF bromodomain expressed in HEK293 cells after 18 hrs by NanoBRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: PBPXEAHPKCTEAW-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1c(Br)c(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: MLKYCVYECBSALL-NTSWFWBYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 12.14 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.95, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)CC(C)C)c3)c(=O)n12
InChIKey: ULPOBFJXLIDZJG-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.69, ALogP 4.77, HBA 9, HBD 2, PSA 112.34, QED 0.33
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)ccc2s1
InChIKey: UMBLVHSXXWQLDL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.7, ALogP 2.97, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: YNFZCLOZANIMIN-QUFBTCJSSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.62, ALogP 3.9, HBA 6, HBD 4, PSA 161.54, QED 0.17
Compound (SMILES): Cc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: DOADUGSFXRAUQJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(CNc3cccc(C(=O)NCc4ccccc4C(F)(F)F)c3)n2C)ccn1
InChIKey: VOIYQCDERIEJJM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.52, ALogP 4.4, HBA 7, HBD 3, PSA 113.83, QED 0.32
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: FUYYEXHWLUVIMW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.34, ALogP 2.65, HBA 8, HBD 0, PSA 140.51, QED 0.29
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JFHPNLALJKIFQH-IVZQSRNASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.43, ALogP 4.37, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): NC(=O)Cc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: AMBHFJHBILUQIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.37, ALogP 2.31, HBA 4, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3F)cc2O)n1
InChIKey: SDKJZBQEODPXEQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GCKALZNYTZTPLF-BESZUINWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1153.32
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3C[C@@H]4CCCN[C@@H]4C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MZNBHROWSGSIRC-LAUBAEHRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.48, ALogP 2.44, HBA 8, HBD 1, PSA 109.21, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: RLLRNUKWHGJIBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 488.44, ALogP 4.19, HBA 5, HBD 2, PSA 101.73, QED 0.34
Compound (SMILES): CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: PUHNCOFJXJNUIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.55, ALogP 4.1, HBA 7, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1Cl
InChIKey: VMQZAJINZSNMES-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.18, ALogP 4.83, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: FZFSMBKULNQDSU-LVWGJNHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.51, ALogP 2.91, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCCC2)cc1O
InChIKey: HNTQVZIEPURAGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 291.39, ALogP 3.24, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: GEPQXJSCQZRDPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 284.38, ALogP 4.79, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: FTVDTOCHOBOLGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 583.63, ALogP 3.76, HBA 10, HBD 3, PSA 164.22, QED 0.26
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(C(F)(F)F)cc5)c4c(=O)[nH]3)cc2N1
InChIKey: GUEZUXNRTRXDAO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.46, ALogP 3.93, HBA 6, HBD 3, PSA 113.18, QED 0.39
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XKWYPLMVLXFFCD-HZPDHXFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.39, ALogP 4.58, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N)c2cc1OC
InChIKey: LLKDXMWEDCTPCL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.53, ALogP 2.31, HBA 11, HBD 2, PSA 119.48, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WKHVQSRBBNSFIQ-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 784.92, ALogP 0.33, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1O.[Na+]
InChIKey: ITGLACLFCZNNIB-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor transfected in human 1321N1 cells assessed as inhibition of ADP-activated intracellular calcium mobilization preincubated for 30 mins followed by ADP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.43, ALogP 3.05, HBA 7, HBD 4, PSA 146.79, QED 0.22
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C)cc3)[nH]c3ccc(N)cc3c2=O)cc1
InChIKey: ATFHABKUSCTSBE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.43, ALogP 4.76, HBA 3, HBD 2, PSA 68.11, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(N[C@@H]4C[C@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYCMKNGQAIESMF-OKLOZOLHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.4
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2Cl)oc2c1ccc1ccccc12
InChIKey: WDNHSGHWXOFHOH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.19, ALogP 5.92, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: HRRVURUUFUARFH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.49, ALogP 5.76, HBA 4, HBD 1, PSA 58.41, QED 0.31
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: QBOPLHQHJDUIPC-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.56, ALogP 4.68, HBA 8, HBD 1, PSA 103.37, QED 0.41
Compound (SMILES): Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(F)c(F)c2)C3)s1
InChIKey: RTFDREOWGVCAON-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 570.62, ALogP 4.96, HBA 7, HBD 0, PSA 85.16, QED 0.32
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(Br)cc(C(F)(F)F)c4)cc3)cc2n1
InChIKey: XLBQFFPUVVTFGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 518.36, ALogP 6.47, HBA 4, HBD 3, PSA 75.86, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(-c4ccc(COc5cc(OS(=O)(=O)[O-])cc6oc(-c7ccc(OS(=O)(=O)[O-])cc7)cc(=O)c56)cc4)cc3)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: YMDLLXDVYBKMJZ-UHFFFAOYSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1038.97
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c(C)cn3c2=O)cc1
InChIKey: QVDMTQVZFIZXQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.26, ALogP 0.49, HBA 6, HBD 1, PSA 81.39, QED 0.74
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: ZKGLIXSQQKFLED-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.47, ALogP 2.31, HBA 9, HBD 0, PSA 107.51, QED 0.44
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
InChIKey: XVBVKVQHSZLGFZ-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.53, ALogP 6.08, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIKey: SIBWDPMYVXQULW-LTLARIRFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 539.58, ALogP 1.72, HBA 7, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12
InChIKey: PGJZMNXFKLCOSC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.76, ALogP 7.54, HBA 3, HBD 0, PSA 27.05, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ccncc2c1
InChIKey: ZQOBGHCKTIESSE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 439.47, ALogP 4.82, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(Br)cc3)n2)CC1
InChIKey: YQBPFIQUWMGDGF-KRWDZBQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.78, ALogP 4.1, HBA 7, HBD 2, PSA 121.93, QED 0.4
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: ZVKININMNUXUKG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.47, ALogP 5.59, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIKey: QANGTFQUBXZHNJ-XCVCLJGOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.43, ALogP 7.32, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): COC(=O)CCc1nc(SCc2c(F)cccc2F)n(-c2ccc(F)cc2)c1N(C)c1ccc(OC)c(OC)c1
InChIKey: GYOAXIGPIFOLQA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 571.62, ALogP 6.47, HBA 8, HBD 0, PSA 65.82, QED 0.15
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)n1
InChIKey: WCOMCPYVSHGEPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.46, ALogP 3.02, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: KFHOCODEDHRRMQ-CCNCKIRNSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 563.68, ALogP 5.03, HBA 4, HBD 4, PSA 135.51, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: HUILBFJFGUWXGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCC3CCCC3)c3c(N)ncnc32)C1
InChIKey: LRBVSBBUJNACCD-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.48, ALogP 2.69, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: SZLRYNWIWOWVSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.44, ALogP 2.08, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DHZKWLKOBNXRLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.3, ALogP 6.09, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CN(C(=O)C#Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YBHBSMBPZSOTJE-NMZVVFAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 500.6, ALogP 2.33, HBA 6, HBD 3, PSA 93.47, QED 0.56
Compound (SMILES): O=Cc1ccccc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: CUROEKQQLQMJCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor complex using xanthine as substrate after 60 secs by Lineweaver-Burk plot method
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.43, ALogP 3.49, HBA 7, HBD 0, PSA 91.15, QED 0.39
Compound (SMILES): CCOc1cc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: LWBOIYGPRXHUIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 482.54, ALogP 4.6, HBA 7, HBD 3, PSA 145.82, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
InChIKey: LLBWUNKGCADDKQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.54, ALogP 2.58, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: LKPFAXOZHJEKDP-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.53, ALogP 4.31, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2[Se][Se]c2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PQLDISKCBJFIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 678.6
Compound (SMILES): COc1cc2nc(N(C)CCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: DJKVIUVJRXEKNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.47, ALogP 1.58, HBA 8, HBD 2, PSA 82.98, QED 0.75
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3cccc(-c4ccccc4)c3)c(N)c2c1C
InChIKey: NDTJGQYLIULFNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: MHBLBSQHRANVNC-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 438.44, ALogP 2.75, HBA 8, HBD 0, PSA 94.62, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: HYTXWPCENCGVNS-QBBQCFRVSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.4, ALogP -0.08, HBA 9, HBD 5, PSA 167.03, QED 0.36
Compound (SMILES): Cc1cc(N2CCC(NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1
InChIKey: XEHBDKLRIDKSJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.89, ALogP 2.96, HBA 8, HBD 2, PSA 115.1, QED 0.5
Compound (SMILES): COc1ccc(CCC2=NN(CCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: JBLQTYAXVPDRAU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 518.66, ALogP 6.49, HBA 4, HBD 1, PSA 71.16, QED 0.26
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccc(F)cc3)c2C(=O)O)CO1
InChIKey: ABHXPRVOHKAVNP-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: WVUZRYVMNWFXTK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1C(=O)c2ccccc2C1=O
InChIKey: VMDBQXAIUGAYHI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.45, ALogP 2.81, HBA 6, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cncc(F)c2)cc1)NO
InChIKey: UJMSWDIMIKNQKH-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 35.94 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.33, ALogP 1.71, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12.Cl
InChIKey: IWBJHNJQODGGSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.48, ALogP 4.95, HBA 4, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: FRCMFWOHRKPGFG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): COc1cc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: NPJBGTFYGDGDQQ-IHKZTNIUSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 531.62, ALogP 5.42, HBA 8, HBD 2, PSA 106.5, QED 0.42