lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C#N)cc1Cl
InChIKey: FHZSTLLWJFJTLC-NPKUERSCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.94, ALogP 7.16, HBA 2, HBD 2, PSA 76.88, QED 0.24
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1Cl
InChIKey: YTZIAEBWUOCPMR-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c1
InChIKey: XRNXDWRXNVCTGN-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): C[C@](O)(Cn1cc(C#N)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: KKMPHQUSORVAPU-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.29, ALogP 1.43, HBA 7, HBD 2, PSA 127.62, QED 0.84
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1
InChIKey: SRMXXHHTPHUVOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.61, ALogP 5.17, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DDRHNLQKGDBMGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (N44 to E168 aa residues) by bromoKdELECT Discover assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.6, ALogP 4.06, HBA 5, HBD 2, PSA 108.57, QED 0.64
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CCCC1
InChIKey: ZWXSRTQVEQAVMT-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.49, ALogP 4.04, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)cc1OC
InChIKey: YOJHPSLHBFFDDL-ONNFQVAWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human RPMI-8226 cells incubated for 2 hrs by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.83, ALogP 4.14, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)C(=O)C4)c(C=O)nc32)ncc1C#N
InChIKey: PPWWPROTGHOMPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Displacement of reporter probe from human recombinant FGFR4 (391 to 802) expressed in Baculovirus infected Sf9 cells measured after 30 mins by proteros reporter displacement assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.55, ALogP 1.44, HBA 9, HBD 1, PSA 140.99, QED 0.41
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(Br)cc3)nc12
InChIKey: AWWOVSZISGWFDY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 923.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.25, ALogP 4.27, HBA 6, HBD 1, PSA 78.9, QED 0.55
Compound (SMILES): Clc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: RCCFFEIBQPCVBO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.89, ALogP 4.19, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(CO)=CC[C@H]34)cc2)cc1
InChIKey: DILIZEDZXAIKRE-VVGUWLOASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP using pNPP as substrate measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.66, ALogP 2.33, HBA 10, HBD 6, PSA 167.17, QED 0.25
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIKey: QPHSMEXKXHZHKT-USNPWTNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 466.32, ALogP 2.55, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: XHQFXBLQLMCGNO-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 469.59, ALogP 3.95, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccc(C3(C(=O)O)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: VHQILBJBMFWZGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 392.89, ALogP 5.55, HBA 3, HBD 2, PSA 76.21, QED 0.61
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NC(C)c1ccccc1)c1sccc1C
InChIKey: SWSWUQYJIZBHSI-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 482.72, ALogP 5.81, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CN1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIKey: OSPJDJMBSYTAAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding Assay: Each compound of the present invention prepared in the examples was prepared in DMSO into concentrations of 0.02, 0.06, 0.3 and 2 mM. 10 uL of the prepared compound solution was allocated in each well of a 96-well plate, and then 10 uL of 200 uM (R)(â¿¿)-α-methylhistamine (RaMH) diluted with analysis buffer and 1% of DMSO were transferred to each well to calculate non-specific binding and total binding degree. 15 ug of human histamine 3 receptor-overexpressed cell membrane (PerkinElmer) was diluted with 180 uL of analysis buffer solution (50 mM tris-HCl pH 7.4, 5 mM MgCl2), and that was transferred to each well. [3H] labeled Na-methylhistamine (PerkinElmer) was diluted into 20 uM concentration, 10 uL of that was added to each well, and then it was kept in a 27 ° C. incubator for 30 minutes. After the reaction, 200 uL of the mixture was transferred to a glass fiber plate in which 0.5% polyethylene amine was presoaked, and then non-binding [3H] labeled Na-methylhistamine was removed in vacuum. After 5 times washing with 200 uL of washing buffer solution (50 mM tris-HCl, pH 7.4), the plate was dried in a 37 ° C. oven for 18 hours. 100 uL of betascint cocktail solution was added to each well, and after 1 hour CPM of [3H] labeled N-α-methylhistamine was measured by using Wallac beta-counter TriLux.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.77, ALogP 1.68, HBA 6, HBD 0, PSA 49.56, QED 0.68
Compound (SMILES): CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1
InChIKey: PWKAYICUBVNJAZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in human SH-SY5Y cells assessed as increase in O-GIcNAcylated protein levels incubated for 48 hrs by in-cell Western assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 286.38, ALogP 2.06, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PRLVPYXUDLHWQA-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 639.6, ALogP 5.23, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): O=C([C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCOCC1
InChIKey: ZIPHIEGSKVZYLM-JCTONOIOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 611.55, ALogP 5.62, HBA 4, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1CCC(Oc2ncc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cc2F)CC1
InChIKey: WEFBBMYEQZMMIW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.48, ALogP 3.36, HBA 7, HBD 2, PSA 100.96, QED 0.47
Compound (SMILES): O=C(OCCl)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: GPYVEGJAOLDDOP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 3468 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.94, ALogP 5.6, HBA 7, HBD 0, PSA 85.11, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12
InChIKey: WAKCLPBZTLOHAP-CABCVRRESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.57, ALogP 3.65, HBA 9, HBD 3, PSA 129.96, QED 0.3
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)O)c21
InChIKey: NTFPGWYEOQIDHA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.48, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: APLNNLDKODVPLX-VPGWKEKMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 4545.33
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCC3)cc12
InChIKey: HXCYYNZUWOYKGO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.3, ALogP 2.27, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: OFLSXGZWQZPISH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 594.47, ALogP 7.5, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3I)cc12.[Br-]
InChIKey: AHQNPMAZTATJJL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 362.19, ALogP 3.73, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: FIUXUYJLYNSIDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 5.23, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccc(C)cc1
InChIKey: VGXBZPOHKHDSPD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 364.53, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)CCCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: PKIXEGNSOZGPCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.57, ALogP 3.7, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): Cc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: JBMFUTZFKCPWOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 366.51, ALogP 2.44, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YRYSRRSTKKDAEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by DTNB reagent based Ellman's method
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 566.46, ALogP 4.31, HBA 6, HBD 1, PSA 109.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: APLOEWWSXDDERF-IWXSPDJMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1324.51
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cncc(-c2cccc(F)c2)c1)c1cncc(F)c1
InChIKey: BQPPKRPFKLQBHB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.38, ALogP 3.65, HBA 5, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1
InChIKey: BZQNGAOLGDUCQF-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 480.59, ALogP 5.13, HBA 5, HBD 3, PSA 82.86, QED 0.31
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: PSLAAUOSIGCHPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.47, ALogP 3.7, HBA 7, HBD 3, PSA 98.55, QED 0.58
Compound (SMILES): CCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: XTGUNEHHBFYKGK-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.19, ALogP -0.38, HBA 6, HBD 5, PSA 166, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: FVJKEIQNWAVKJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.49, ALogP 4.59, HBA 5, HBD 0, PSA 67.81, QED 0.48
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(Cl)c(F)c3)CC2)cc1
InChIKey: KETBMKOEQWXFJG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.97, ALogP 4.72, HBA 5, HBD 1, PSA 45.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: OUMJOCDMJXXFDF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 420.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 594.69, ALogP 3.56, HBA 8, HBD 3, PSA 146.38, QED 0.21
Compound (SMILES): Cc1cc(CC(=O)O)ccc1CNC(=O)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: XZYLMSFNOAHCDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 397.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.33, ALogP 6.82, HBA 3, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: IFCFQOSILVHWOJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 425.57, ALogP 4.24, HBA 5, HBD 2, PSA 65.04, QED 0.65
Compound (SMILES): CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
InChIKey: XSIMOSPDULMWPL-XMMPIXPASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)CN[C@@H](Cc2ccc(O)cc2)CC(=O)N1
InChIKey: PNPDDZCWSSGLNJ-FUDKSRODSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Binding affinity to recombinant full length human IRAP expressed in HEK293T cells using Leu-MCA as substrate
Measurement: Ki = 1251.5 nM (pChEMBL 5.900000095367432)
Descriptors: MW 545.73, ALogP 1.22, HBA 8, HBD 6, PSA 159.57, QED 0.28
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: JXKHBWPSMRRQQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: PMZWFZCMJHXONE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 3192 nM (pChEMBL 5.5)
Descriptors: MW 459.54, ALogP 3.68, HBA 8, HBD 0, PSA 75.69, QED 0.5
Compound (SMILES): O=C(NCc1ccc(C(F)(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: ULBXVJCCLHPRTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 100.3 nM (pChEMBL 7)
Descriptors: MW 549.28, ALogP 7.06, HBA 3, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: UBTPOMHEYRBEHT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 2, PSA 54.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KXGUVBKMCAWWNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 234.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 406.48, ALogP 0.91, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: FGVGNBBKQBWTHH-FZKQIMNGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thrombin in human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.9, ALogP 3.94, HBA 6, HBD 2, PSA 87.83, QED 0.64
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(O)ccc2O1
InChIKey: NVYOAOOUKHQGRM-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(O)[C@H]1NC[C@H](O)[C@H]1CCCB(O)O
InChIKey: KDJZMDPTUCXSJF-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 217.03
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: ZRGAZGLGTUNMDL-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(C)cccc12
InChIKey: KLDQRWLIWJOZMA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: DRGGVGJKEXYMTJ-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 3.53, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): O=c1ccoc2ccc(OCCCCCN3CCCC3)cc12
InChIKey: SHCYGIJBHRLDQT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cnc(Cl)cc12
InChIKey: UTRWOQWGKFKJDY-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.8, ALogP 3.86, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1)C1CC1
InChIKey: AFBATZRGYWDQFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.37, ALogP 4.16, HBA 5, HBD 3, PSA 78.94, QED 0.7
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: JHECKRVNOFUEMM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha' expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.37, ALogP 2, HBA 8, HBD 1, PSA 86.98, QED 0.67
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3ccccc3)c2)CCCCC1.[I-]
InChIKey: QUXJZLIHJAORCH-ANVLNOONSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha4beta2 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 5.23, HBA 2, HBD 0, PSA 24.72, QED 0.54
Compound (SMILES): CN1CCN(CCOc2ccc3occc(=O)c3c2)CC1
InChIKey: LEAXABITJLXQCT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 1.42, HBA 5, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CCN1C
InChIKey: PBIHUJJOAREIRG-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN(C)C)cc1
InChIKey: BAJQKWFKNVOFNJ-FWDVVIQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.63, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)c1F
InChIKey: VTMRDEYQLNFVLV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.51, ALogP 3.47, HBA 8, HBD 3, PSA 159.27, QED 0.26
Compound (SMILES): Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: CQSOTYMFUWTIIR-HUSBZTEESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to human N-terminal His6-tagged/thrombin cleavage site fused/ AVI-tagged EED (1 to 441 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance method
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 960.15, ALogP 5.64, HBA 14, HBD 5, PSA 217.96, QED 0.07
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O
InChIKey: OQNRYJCFPMHYII-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 998.79, ALogP 4.03, HBA 14, HBD 4, PSA 195.33, QED 0.04
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIKey: BALSFAPEWBGFBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.54, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccccc1
InChIKey: VMBMZXSGMDQSHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 357.44, ALogP 5.12, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCCCNNC(=O)CCc1ccccc1
InChIKey: CHTHWQSRSWKEAT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 2.04, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): COc1ccc(N(C(=O)C/C(=N/O)[N+](=O)[O-])C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: IJVDYJLGTXOXMW-MEFGMAGPSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 530.99, ALogP 4.3, HBA 8, HBD 2, PSA 134.37, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: RFBZEPOAIYDKQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 4.18, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)c1
InChIKey: MWEFZCUSVQHUAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 452.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.31, ALogP -1.33, HBA 7, HBD 4, PSA 164.35, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cn1
InChIKey: LJKNHXPUBONUPU-HRMXCHKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes using phenacetin as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 2.22, HBA 7, HBD 3, PSA 110.69, QED 0.57
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1
InChIKey: MDVMDFSKPQUJPQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.45, ALogP 3.98, HBA 8, HBD 1, PSA 89.72, QED 0.46
Compound (SMILES): O=C1CN(C(=O)CCl)c2ccccc2N1
InChIKey: RNGJPXOEWSLROI-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 224.65, ALogP 1.21, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIKey: CSGOXEMKTHBXKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.93, ALogP 5.93, HBA 5, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)[C@H](C)C1
InChIKey: GHTIJRCKDVYVEF-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: BXCHMYBHHDEEPP-YUQDSPFASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.58, ALogP 5.11, HBA 7, HBD 3, PSA 145.38, QED 0.08
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
InChIKey: GPMXCWRTQWGABQ-HSZRJFAPSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GTA 2 receptor
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 519.64, ALogP 5.13, HBA 6, HBD 1, PSA 77.46, QED 0.35
Compound (SMILES): C=CC(=O)NC1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)n[nH]3)cc2)CC1
InChIKey: OUDPXOAJUACLFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.53, ALogP 4.36, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIKey: OHRZGEKCBGRRIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.5, ALogP 3.92, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)Cc1ccccc1
InChIKey: MMRHRDWQZADERO-ZDUSSCGKSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 472.97, ALogP 4.12, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): CC(C)(C)n1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21
InChIKey: RBZLXANOQRQGTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 306.37, ALogP 3.31, HBA 5, HBD 2, PSA 85.41, QED 0.56
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)CC1
InChIKey: SHSCPSHZUHITAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.62, ALogP 5.17, HBA 6, HBD 3, PSA 105.83, QED 0.29
Compound (SMILES): COC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: IRSLHVSOSFYKNS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.5, ALogP 5.04, HBA 7, HBD 0, PSA 85.11, QED 0.38
Compound (SMILES): C[C@@H](c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: ZUFGKTDKACBZGU-KFWWJZLASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.91, ALogP 6.38, HBA 3, HBD 1, PSA 54.46, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: CMILELPCKPBWNV-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP 3.17, HBA 6, HBD 3, PSA 124.52, QED 0.5
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: WYEJUIOZTFBSJR-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.65, ALogP 2.33, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: SEXLOWRGGDSCFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.46, ALogP 3.08, HBA 6, HBD 1, PSA 92.31, QED 0.7
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(O)cc1
InChIKey: PRUDXDBOPSYDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.61, ALogP 4.61, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)OC(C)C)CC2)c2ccccc12
InChIKey: ARVPXNDKJJUDGF-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 522.65, ALogP 4.7, HBA 6, HBD 2, PSA 105.66, QED 0.47
Compound (SMILES): COc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: ZBGCUGHOUSPKBA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.58, ALogP 3.51, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIKey: QQFXGAYUZCOEKX-DCLABPJJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 573.82, ALogP 8.91, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: LFOIIHKYBYUQAR-SSBGEIKESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1088.39
Compound (SMILES): COc1cccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)cc(C)c3O2)c1
InChIKey: VENCATHWXMUPEU-QUVVVVJCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 559.79, ALogP 8.6, HBA 4, HBD 2, PSA 67.79, QED 0.19