lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2Br)CC[C@]314
InChIKey: WHRUOXZVHORSKR-BOWFPTEESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.57, ALogP 4.13, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc21
InChIKey: QUNCJBGXLCSCJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.93, ALogP 3.77, HBA 6, HBD 1, PSA 88.84, QED 0.62
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: QVMSLFHSMCQIRT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 488.64, ALogP 5.81, HBA 7, HBD 4, PSA 110.86, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccccc2)cn1
InChIKey: XPZQENMQYKJKIS-BQYQJAHWSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.35, ALogP 3.13, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCCNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: XBQWDVQOXXSCIB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 4.11, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccccc1Cl)CC(=O)N2
InChIKey: RKZGMZSGZNYAPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.84, ALogP 3.1, HBA 7, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): CCC(=O)NC[C@@H]1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FWZQGGROPIVBIZ-FXAWDEMLSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 293.41, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(C(=O)O)c1
InChIKey: XDBFDUYTMRIIGM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)N1[C@H](C)CN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C[C@@H]1C
InChIKey: POOPPUSEMPNZPC-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.63, ALogP 3.64, HBA 9, HBD 1, PSA 106.81, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2cccc(Cl)c2Cl)cc1CS
InChIKey: DRYKFHDMYZDMRX-UHFFFAOYSA-N
Target: Beta-lactamase OXA-10 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: P14489
Assay: Inhibition of recombinant Pseudomonas aeruginosa OXA-10 expressed in Escherichia coli BL21 (DE3) cells using FC5 as substrate preincubated up to 360 mins prior to substrate addition by fluorescence-based assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 313.2, ALogP 4.79, HBA 2, HBD 2, PSA 37.3, QED 0.8
Compound (SMILES): Cc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
InChIKey: GQYBICVRUVAWPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 495.64, ALogP 4.16, HBA 9, HBD 2, PSA 101.02, QED 0.43
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C
InChIKey: CRTFPNCZXZINQK-GCBPPVMSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.49, ALogP 3.1, HBA 6, HBD 0, PSA 71.87, QED 0.75
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(C#N)cc23)CC1
InChIKey: YDHJLPGJCRBXBW-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4A7K4
Assay: Inhibition of IRAK4 in Lewis rat whole blood assessed as reduction in R848-stimulated TNF alpha production after 4 hrs
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.39, ALogP 2.79, HBA 5, HBD 1, PSA 64.84, QED 0.94
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O
InChIKey: ZHJHLRFDGLGYCX-NSHDSACASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.34, ALogP 1.6, HBA 4, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: ABIIDXAYHQFYHP-OHZXJXDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced PgR mRNA levels after 24 hrs by RT-PCR method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.49, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: HJSBIVFFPRFFDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Fc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1F
InChIKey: FWIBRURKFFCMBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 406.44, ALogP 5.09, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: YZOXHXVVVMMYPW-SANMLTNESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: NZBRLPJSHISOLM-GTVSCZOASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1959.49
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)CCO
InChIKey: UHQYAOGHKNYKTB-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 326.42, ALogP 3.34, HBA 4, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIKey: TYXKVUMFJJEHMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): c1ccc(CNCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: APEFLNVETGBRDG-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 265.32, ALogP 2.16, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)NC1CC1
InChIKey: TXTDBHGRQKDAGP-AUSIDOKSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455, ALogP 4.27, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: LTWAIMIDHDTCGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 304.23, ALogP 3.4, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OCOMTFATMRIOSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at recombinant human M1 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 448.95, ALogP 4.72, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CC(C(=O)O)N(OCc1ccccc1)C(=O)c1ccccc1
InChIKey: CMAAPHZPXMUNJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.73, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21
InChIKey: FQODOKMLFCFEMH-HUUCEWRRSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha1beta assessed as increase in glycine-induced chloride ion flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.43, ALogP 1.8, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): CC(C)NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: SLAATTPDVKCXEQ-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.42, ALogP 3.13, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HVDAEHFWVJPCBV-YYGRSCHNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: MJYLBAYCNIOOPP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 606.71, ALogP 7.02, HBA 5, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccccc32)c1
InChIKey: FZQLGCPRGYINCR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 253.31, ALogP 2.65, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: LDKMYXVTHNNGBM-LSEUOHNPSA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 843.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 953.03, ALogP -5.56, HBA 19, HBD 13, PSA 375.48, QED 0.06
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(C2)C1=S
InChIKey: SKQXWXDNMCCCFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 420.49, ALogP 3.1, HBA 5, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2nnc(O)o2)c(=O)c2cscc21)C(=O)O
InChIKey: GTBHWPFSDZOVNN-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from recombinant homomeric rat GluK1 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.32, ALogP -1.23, HBA 11, HBD 3, PSA 166.47, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: GYPFKQQJLPOFKF-NFGXINMFSA-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 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): O=C(/C=C/CCc1ccccc1)NC1=C(C(=O)O)CCCC1
InChIKey: NAPQUZBIWSOOFS-NTUHNPAUSA-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 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.37, ALogP 3.2, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): c1ccc(CCCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DEJVANYKMSKYTL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 494.69, ALogP 4.88, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2c1OCCO2
InChIKey: ASSMUHYHXZFLKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.5, ALogP 2.79, HBA 8, HBD 1, PSA 71.7, QED 0.58
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: YJTFTQFUZXRAGN-SSEXGKCCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 614.72, ALogP 5, HBA 7, HBD 3, PSA 137.67, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: WXYADTLUDIHCOC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.54, ALogP 2.4, HBA 5, HBD 1, PSA 107.5, QED 0.79
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
InChIKey: YPPYEVMVSNICSZ-DEOSSOPVSA-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 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 633.83, ALogP 5.49, HBA 11, HBD 2, PSA 128.47, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(N3CCCC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: NOKJZHRLDAOFCV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of 5,10-methylene tetrahydrofolate formation catalyzed by SHMT1/2 was indirectly evaluated by coupling with excess MTHFD2, which converts NAD+ to NADH allowing for reaction monitoring by absorption at 340 nm. The reaction was started by addition of serine (1 mM final) to either human SHMT1 or human SHMT2 (2 mcg/mL), and human MTHFD2 (25 mcg/mL) in a buffer of 50 mM potassium phosphate (pH 7.4), 0.3 mM tetrahydrofolate, 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO. Inhibition of initial reaction velocity was determined by adding various inhibitors at different concentrations and monitored as described. IC50 may be calculated based on this assay.For the MTHFD2 in vitro assay, the rate of NADH formation is directly monitored at 340 nm. The reaction is started by addition of 0.125 uM (final) of 5,10 methylene tetrahydrofolate to MTHFD2 (2.5 mcg/mL), 50 mM potassium phosphate (pH 7.4), 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.46, ALogP 4.37, HBA 5, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: JILFWYQDERRNEG-CQSZACIVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.67, HBA 6, HBD 1, PSA 89.93, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2OCCO2)cc1F
InChIKey: METAEPLMRZAVNG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.85, ALogP 2.52, HBA 7, HBD 2, PSA 89.55, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(O)c3)c3cccnc3n2)c1
InChIKey: FSNBSDWGEVEOQB-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 344.37, ALogP 4.15, HBA 6, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[Cl-]
InChIKey: JODXZVFXZOVZMK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 631.77, ALogP 6.33, HBA 7, HBD 1, PSA 65.38, QED 0.14
Compound (SMILES): O=C(CC1(c2ccc(Cl)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: RZLFJZZVQBPLGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.9, ALogP 2.6, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: OSAKBFBQDAGLFY-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 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.36, ALogP 3.09, HBA 7, HBD 0, PSA 116.72, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1Nc1ncnc2cc(NC(=O)CCCCCCC(=O)NO)sc12
InChIKey: PZBCVPLLUVMUQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 246.57 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.52, ALogP 4.67, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): CCn1nc(-c2cccc3ccncc23)cc1-c1cccnn1
InChIKey: PMDAKRWDIJCUMB-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 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ROYCRTHTOWKGBO-WILQCXIPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 548.71, ALogP 5.43, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: BBLWQFDNXHGJOD-NFVVVWSGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 721.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1122.33
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N(CC=C)C(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VEBLPELNJXNLNT-FKYUKEMUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1565.89
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc2ccccc21
InChIKey: PZLYPFKNXALWJZ-MHZLTWQESA-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 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 580.69, ALogP 5.9, HBA 7, HBD 2, PSA 113.23, QED 0.15
Compound (SMILES): O=C(CCc1ccc(-c2cccc(O)c2)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: OXNOGHLVIWCQGC-UHFFFAOYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(F)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: NRYBKLRIOSJZQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.58, ALogP 4.47, HBA 7, HBD 1, PSA 83.83, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCOCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: PIRIGUPRWKOENE-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.47, ALogP 4.05, HBA 5, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: QDZGFDPPYKKFMB-DWYUSWDISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2535.02
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CC5CCC(C4)N5c4ncc(C(F)(F)F)cn4)cn3)n2)s1
InChIKey: QNTYOCADYGDPGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)cc3Cl)CC2)c2ccc(F)cc2)cc1
InChIKey: DAOOTIJMFBCZPS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): COc1cc2nc(NC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: FNDUCTFWOZQGTB-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 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 399.54, ALogP 3.9, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1ccccc1Cl.Cl
InChIKey: GQHLQQKMSQROLY-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 319.81, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCCCCCCCNc1cc(NCCN(C)C)ncn1
InChIKey: VZIJXHSVBOCFHH-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.51, ALogP 4, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1cc2c(N)noc2c(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)n1
InChIKey: HWWHEYRLQJELDD-GFCCVEGCSA-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 438.88, ALogP 2.36, HBA 9, HBD 2, PSA 127.99, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](/N=C(/Nc1cccc(C(F)(F)F)c1)SC)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RSGXNBJVBXZDAT-YZYNAAERSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using (Z)-LLE-bNA as substrate by fluorometric method
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 638.68, ALogP 7.64, HBA 4, HBD 3, PSA 82.59, QED 0.12
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: NKBNWYFLECFJMN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 4.61, HBA 6, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C#N)cc23)CC[C@]1(C)N
InChIKey: YQHCRXKZHSEECN-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): COc1cc(CC(C(C)=O)C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: IHYMWSIKQMECJM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.67, ALogP 5.36, HBA 6, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): COc1ccc2oc(C(=O)NCC(c3ccco3)N3CCCC3)c(C)c2c1
InChIKey: ZBLQAQUXCAGENE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.43, ALogP 3.91, HBA 5, HBD 1, PSA 67.85, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1
InChIKey: UKZRYLBXHRVPDV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2Cl)s1
InChIKey: GIWXHQOZHZWJPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 78230 nM (pChEMBL 4.110000133514404)
Descriptors: MW 416.89, ALogP 5.22, HBA 6, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: UGEYCAWQKPWDOT-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.41, ALogP 3.58, HBA 4, HBD 2, PSA 92.5, QED 0.5
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: VVKPFURJLJJQLV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.51, ALogP 4.9, HBA 7, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: CNNCIDTWYVJYHT-JOCHJYFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.59
Compound (SMILES): CCOc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC)cc1
InChIKey: KAVPQFRVLZKVKF-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.95, ALogP 5.57, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3F)CC2)nc2ccsc12
InChIKey: YXGAZZMPWMOHSV-AATRIKPKSA-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 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: ITQBNPTWCHUZFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.53, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)C(C)C)c3)nc3ccccc3n12
InChIKey: AJSUFHDNKDUFOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin)
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.45, ALogP 3.6, HBA 6, HBD 2, PSA 84.21, QED 0.56
Compound (SMILES): Cc1ccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)cc1
InChIKey: ZIMJUFXTVRWAEU-PTVJGBQLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 601.11, ALogP 4.82, HBA 9, HBD 2, PSA 104.46, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: BBCFRTHODCIVDP-VLIAUNLRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37C, and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes. at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, EC80 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.51, ALogP 3.55, HBA 6, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)s1)c1c(F)ccc(O)c1F
InChIKey: PGUVUGKREKJLHT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.33, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIKey: MXCIAIOVWVMWIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 590.69, ALogP 4.56, HBA 6, HBD 1, PSA 54.95, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWTGFQZJEQFICN-GZXHTMMISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIKey: RYUYERDNJUMWKE-ITECEVMJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.73, ALogP 4.86, HBA 11, HBD 0, PSA 140.73, QED 0.22
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc(-c2nc(C3(c4ccccc4)CC3)n(C)n2)cnc1N
InChIKey: RYEDWDSERPNXBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.46, ALogP 2.94, HBA 7, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): Cn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)n1
InChIKey: OYNICTPBKDUTON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 505.55, ALogP 5.44, HBA 6, HBD 2, PSA 88.73, QED 0.33