lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: OMQUFKBWTVXQNG-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.4, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(cnn2CC(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: IEMIRNOGYRAXQT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.51, ALogP 3.17, HBA 8, HBD 1, PSA 116.59, QED 0.39
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cs1
InChIKey: ZHXUKLZFCFJOMF-KDOFPFPSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cccc(OC)c3)ccc12
InChIKey: YJKPHARNBOEYOG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 413.44, ALogP 4.01, HBA 5, HBD 3, PSA 109, QED 0.41
Compound (SMILES): CONC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: XAEGGAXKSSKHBI-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 668.64, ALogP 4.82, HBA 7, HBD 2, PSA 129.14, QED 0.14
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c2CCC3)c2ccccc12
InChIKey: BORIRKONYVCNIG-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by SRB method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.41, ALogP 4.2, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)nc1)c1cccc(F)c1
InChIKey: LYAKPVGDIMFWDX-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 4869 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): NC(=O)c1[nH]c2cc(F)c(Cl)cc2c1-c1ccccc1
InChIKey: KMGLBUOGONHLHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.71, ALogP 3.73, HBA 1, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CF)C[C@H]12)C1CC1
InChIKey: RSGRHTNIKJQJKJ-XRPRFISDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B (unknown origin)
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.89, ALogP 2.58, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc2n1
InChIKey: VWMDFXCKKBFUOT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.37, ALogP 1.09, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: MMLFTESUTQGDRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 394.48, ALogP 2.94, HBA 6, HBD 3, PSA 116.39, QED 0.57
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N)cc3C2=O)ccc1O
InChIKey: WTZKCUCWDBIXFW-WUXMJOGZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 281.31, ALogP 2.81, HBA 4, HBD 2, PSA 72.55, QED 0.66
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccc(Br)cc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: HVCLMGZGIMRDRV-LPOKKUQKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.79, ALogP 5.11, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: ULQTTXIVEXAAFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.54, ALogP 5.51, HBA 9, HBD 1, PSA 82.68, QED 0.38
Compound (SMILES): COc1ccc(CSC(C(N)=O)c2ccccc2)cc1
InChIKey: HBIAXFLDRXXEJF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.38, ALogP 3.16, HBA 3, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): O=C(Cn1nc2ccc(F)cn2c1=O)NC1(c2cccc(Cl)c2)CC1
InChIKey: SMEVRETXSIXYJP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 360.78, ALogP 2.09, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)NCc2ccccc2)CC1
InChIKey: PTKNFBGYHLSZLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 513.39, ALogP 3.1, HBA 5, HBD 3, PSA 111.1, QED 0.23
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: VFLGCPLWJDMTRY-GHVJWSGMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.36, ALogP 5.01, HBA 5, HBD 1, PSA 70.89, QED 0.76
Compound (SMILES): O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: XCFWDWZDUYRYOZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.47, ALogP 4.49, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: NINYJOWJFLWTAO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 613.61, ALogP 7.36, HBA 7, HBD 1, PSA 89.96, QED 0.2
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(F)cc2)C(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(C)(C)C)cc1OC
InChIKey: KGXIXRAXCYPLBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 24.45 nM (pChEMBL 7.610000133514404)
Descriptors: MW 685.72, ALogP 8.04, HBA 8, HBD 1, PSA 108.45, QED 0.15
Compound (SMILES): CC1(C#N)C(=O)N(Cc2cc(F)cc(F)c2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
InChIKey: HXISJFMEQMBTOP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells assessed as IRF3 reporter activation measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.41, ALogP 4.64, HBA 3, HBD 1, PSA 73.2, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(F)c2OC)[nH]1
InChIKey: CDTSTJLGPRPJJT-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(F)c(CNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)c1
InChIKey: RZWHBEIMXDDQAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 242.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 585.01, ALogP 5.93, HBA 9, HBD 2, PSA 114.68, QED 0.13
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)c1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: YALDVBFKMVLJRU-SCTDOJESSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 552.62, ALogP 4.22, HBA 6, HBD 3, PSA 107.7, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)C3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: LWSWCRMTCQGGDJ-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 490.55, ALogP 4.34, HBA 5, HBD 1, PSA 51.29, QED 0.5
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIKey: BZUAHXNZUGUETQ-DHWQRIIYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 503.75, ALogP 1.23, HBA 10, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C#N)cc2)CC1
InChIKey: SEJJDSAJLSCRDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 7461 nM (pChEMBL 5.130000114440918)
Descriptors: MW 467.6, ALogP 2.36, HBA 5, HBD 0, PSA 87.96, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3cccnc32)c1
InChIKey: GSBVVMDHECEHMA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 262.27, ALogP 2.3, HBA 5, HBD 0, PSA 71.57, QED 0.67
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: YOAVLBDWCVGCKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1C1CC1
InChIKey: FEXDIWYWANOVIK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.5, ALogP 3.98, HBA 8, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccc(OC)cc1)c1cc(C)cc(C)c1
InChIKey: IYQFSHZADKHEHR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 4211 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.49, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)Nc2cncnc2)CCCC1
InChIKey: CVGXQPGRQZPBKR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.27, ALogP 3.31, HBA 4, HBD 3, PSA 96.01, QED 0.73
Compound (SMILES): Cc1cc2c(c(C(=O)NCCCN3CCCc4ccccc43)c1)N[C@H](C)C(=O)N2
InChIKey: QBIYZYWEQWBMAX-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP bromodomain (unknown origin) using H2N-ALREIRRYQK(Ac)STELLIRKLK-(biotin)-COOH as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by alphaScreen assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.5, ALogP 3.32, HBA 4, HBD 3, PSA 73.47, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZQIIWCKJGJEDFR-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1211.49
Compound (SMILES): COc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: HIBQBEJSHXGEPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.73, ALogP 4.41, HBA 3, HBD 3, PSA 74.35, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BZBHIVDNNVDCQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 678.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 1.51, HBA 5, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): CC(C)(O)c1ncc(-c2ccc3ncc(Cl)c(NCc4ccccc4)c3c2)cn1
InChIKey: FXLAULVFKVZCMI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.9, ALogP 5.18, HBA 5, HBD 2, PSA 70.93, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1Cl
InChIKey: FBZGAXSFRSXNMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.71, ALogP 2.7, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CCC[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIKey: LRYPNAULFRNVQU-FGTMMUONSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 4289 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.85, ALogP 3.46, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(CNCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: QMVGNCUEQWZQQF-DAWACNMHSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 793.75, ALogP 0.38, HBA 15, HBD 6, PSA 229.29, QED 0.13
Compound (SMILES): CO[C@@H]1[C@H](NC=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: LRYDGAFRLCRUDD-FYTWVXJKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 480.52, ALogP 3.88, HBA 6, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ABWCZVWLCRRWNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-Tyramine as substrate incubated for 15 mins by fluorescence method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.44, ALogP 1.72, HBA 10, HBD 2, PSA 132.61, QED 0.4
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCC(F)CC3)cc2OC)nc2[nH]ccc12
InChIKey: PMUOXSQEEBYJKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 413.45, ALogP 3.68, HBA 6, HBD 2, PSA 92.37, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: KZSGJDBAWAUUMC-AIBLZPBVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of GST-tagged Pin1 (unknown origin) using Suc-Ala-pSer-Pro-Phe-pNA as substrate preincubated with enzyme for 12 hrs followed by substrate addition by chymotrypsin coupled assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 823.84, ALogP 0.21, HBA 9, HBD 8, PSA 289.65, QED 0.08
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCC/C=C/C2
InChIKey: ZTCIFSNFMKJMGG-DUXPYHPUSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.44, ALogP 6.41, HBA 6, HBD 2, PSA 75.62, QED 0.3
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: GQTSATIPZYKDAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 293.3, ALogP 1.98, HBA 5, HBD 2, PSA 115.33, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(/C=C/c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: NRBGWACMVKLZKV-JRPIISRDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.62, ALogP 4.81, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCC(C)(C)O)cn1
InChIKey: KPXQGLYUMYUHHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 434.5, ALogP 3.27, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Oc2ccccc2)n1
InChIKey: KYBJFYPLWKDAQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 3.53, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: ZFZIUCSCTPUEMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.29, ALogP 1.87, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccc(F)cc3C2)cc1Cl
InChIKey: QAOFHWBMDKLLIX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.78, ALogP 3.61, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CN(C)c1ccc(C(c2cc3c(cc2O)OCO3)N2CCCC2)cc1
InChIKey: JKZKDGNTBFQFRY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 340.42, ALogP 3.37, HBA 5, HBD 1, PSA 45.17, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)CCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: JWBCWRINCDHOSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 509.07, ALogP 4.48, HBA 7, HBD 1, PSA 98.93, QED 0.35
Compound (SMILES): CN(C)CCN1C(=O)c2cc(Cl)ccc2N(C)C(=O)c2cc3ccccc3cc21
InChIKey: NXHOYJFPNAJWNB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.9, ALogP 4.29, HBA 3, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIKey: WPCZTCDNQHHXBW-OKILXGFUSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.39, ALogP 4.36, HBA 4, HBD 1, PSA 76.74, QED 0.71
Compound (SMILES): CCC(=O)N(Cc1ccco1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: CRRABJGXEDYUER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.62, ALogP 4.74, HBA 5, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): COc1cncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: VQMXJJRDXPPSEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1
InChIKey: RPFSTFQWEZUREI-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.61, ALogP 6.38, HBA 3, HBD 2, PSA 43.7, QED 0.39
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2cn[nH]c2n1
InChIKey: GFMZVOHMGJOKIM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.49, ALogP 3.4, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PPAGABXQBJOTBM-DBDONQABSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4999.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: BHVLDCAHCUHCGR-QFYFXYHTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2130.34
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: PPDWDUCNHPGTRB-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 655.62, ALogP 5.68, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
InChIKey: FUQUXYWSTKUPJK-SYDIUPFYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 506.03, ALogP 0.72, HBA 11, HBD 5, PSA 143.37, QED 0.28
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C)c2)nc(-c2ccccc2)n1
InChIKey: LYASFKGUAVXXBK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.37, ALogP 4.38, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: FTACHLQLFVVPCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.6, ALogP 5.31, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCCc2ccccc2)c1=O
InChIKey: PDZOPBMFZRYRQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.47, ALogP 3.09, HBA 5, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)cc1
InChIKey: BSYSEKWYVIXZSN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.43, ALogP 4.18, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIKey: HVHIXDQKTHXPKH-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.14, ALogP 3.73, HBA 6, HBD 5, PSA 149.48, QED 0.21
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)cn2)C(=O)N1c1ccccc1C
InChIKey: MQJOIZNZUJQYLN-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.45, ALogP 3.98, HBA 5, HBD 1, PSA 65.79, QED 0.84
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2Br)n1
InChIKey: JTKCHMXVNWZDGD-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: SHVBLYYSSBZTKR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.57, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4OC)nc3n(C(C)C)c2=O)nc1
InChIKey: LJJGSZBUDJPDAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.58, ALogP 2.04, HBA 13, HBD 1, PSA 163.97, QED 0.34
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: WKBNLVBBMJDNLX-WKVCDGSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.46, ALogP 3.38, HBA 7, HBD 4, PSA 123.49, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: OTUGCHFZZFSDFY-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(C2CC2)c(F)c1
InChIKey: PIYYNQPPDKGZCF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.37, ALogP 1.78, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C(COc1ccnc(OC(F)F)c1)C2(F)F
InChIKey: LPZUVCIFLKUDMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human AChR alpha7 expressed in HEK cells co-expressing RIC-3 at -60 mV holding potential treated for 58 sec followed by acetylcholine applied for 1 sec measured potentiation effect by automated patch clamp electrophysiological method
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 399.37, ALogP 1.61, HBA 5, HBD 1, PSA 94.75, QED 0.73
Compound (SMILES): Cl.OCCC/C(=C(/c1ccc(C2CCN(C3CC3)C2)cc1)c1cccc(O)c1)c1ccccc1
InChIKey: FNIHKXFVIQOEFM-BXGDTPBJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.6, ALogP 6.08, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: PXHKLSXEKGZKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.46, ALogP 7.24, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCN(C)C
InChIKey: IVWHTIHFZVYEIN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 601.67, ALogP 5.23, HBA 8, HBD 3, PSA 132.55, QED 0.14
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccccc3Cl)n3nccc3n2)C1
InChIKey: OOLDVMRTAHXKGZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.83, ALogP 3.05, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CC(CCO)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: PIEMVAGVIAJXCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.45, ALogP 2.87, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): Cl.NCCSC(=O)SCc1ccccc1
InChIKey: RKELGMVQJLQRJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.35, ALogP 2.73, HBA 4, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): COc1cc(-c2nc([C@@H]3CCCN(C(=O)C4(C)COC4)C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIKey: CCUUZHZXPHSILP-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 609.61, ALogP 4.4, HBA 9, HBD 2, PSA 136.97, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: XEZVRFAIDFHWBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 442.48, ALogP 4.62, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): O=C(O)c1cccc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: LQFSDDUNGAOWKF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.34, ALogP 3.7, HBA 4, HBD 1, PSA 62.66, QED 0.87
Compound (SMILES): NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
InChIKey: GMDFJPPJWWJNKF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 717.66, ALogP 6.42, HBA 7, HBD 3, PSA 87.79, QED 0.16
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)CC1CC1
InChIKey: QUQIRGIEPRATEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 435.54, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): CN(C)c1cccc2c1ccn2S(=O)(=O)N1CCCCC1
InChIKey: IFKVZLSIZNPJHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 39070 nM (pChEMBL 4.409999847412109)
Descriptors: MW 307.42, ALogP 2.29, HBA 4, HBD 0, PSA 45.55, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCO)cc1OCc1ccccc1
InChIKey: ALINBIYMJCUAFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 2.34, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncnc3ccccc23)n1
InChIKey: QTEKWFKGOIRYGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): CN(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: KFMDLLWMKQHOIE-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.57, ALogP 2.78, HBA 6, HBD 2, PSA 95, QED 0.62
Compound (SMILES): Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: MIVYUYYPBSQCPE-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCCCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VDRAHCKGJIOZHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 695.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.57, ALogP 2.24, HBA 5, HBD 4, PSA 147.46, QED 0.43