lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
InChIKey: KGMPDQIYDKKXRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 491.52, ALogP 2.76, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: VVLVISDSGRHLMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.9, ALogP 3.88, HBA 6, HBD 2, PSA 93.09, QED 0.56
Compound (SMILES): COCCN(CCCCC1=CC=C2CCCN=C2N1)CC[C@H](Nc1ncnc2ccccc12)C(=O)O
InChIKey: CWOFQJBATWQSHL-DEOSSOPVSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 3, PSA 111.97, QED 0.34
Compound (SMILES): Cc1ccc(-c2noc(C)c2COc2ccc(C(=O)NC3CCOCC3)nn2)cn1
InChIKey: ACZCJTHHWMBFKC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Electrophysiology: Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly superfused by a solution containing (in mM) NaCl 90, KCl 1, HEPES 5, MgCl2 1, CaCl2 1 (pH 7.4). Oocytes were impaled by two glass microelectrodes (resistance: 0.4 MΩ) which were filled with a solution containing KCl 1M+K-acetate 1.5 M and voltage-clamped to −80 mV. The recordings were performed at room temperature using the Roboocyte two-electrode voltage clamp system (Multichannelsystem). After an initial equilibration period of 1.5 min GABA was added for 1.5 min at a concentration evoking approximately 20% of a maximal current response (EC20). After another rest interval of 2.5 min GABA was again added evoking a response of similar amplitude and shape. 0.5 min after the onset of this second GABA application the test compound, at a concentration corresponding to approximatively 30 fold its Ki, was added while GABA was still present. Current traces were recorded at a digitization rate of 10 Hz during and shortly before and after the GABA application.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.45, ALogP 2.63, HBA 8, HBD 1, PSA 112.26, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1cc([C@]2(O)C[C@H]3CC[C@@H](C2)O3)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: YIHHYCIYAIVQKX-MBIULKOWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.48, ALogP 1.9, HBA 8, HBD 2, PSA 101.32, QED 0.68
Compound (SMILES): O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1
InChIKey: PRIYCPZIGUYJAL-PRDSGWKNSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at FP receptor (unknown origin)
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 440.48, ALogP 3.31, HBA 5, HBD 3, PSA 96.22, QED 0.51
Compound (SMILES): COc1nsc(NC(=O)N2C[C@H]3C[C@H](N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1
InChIKey: DNBCBAXDWNDRNO-GDNZZTSVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In vitro kinase assay: In vitro kinase assays described below can be used to determine the activity of a test compound for inhibiting the activity of JAK2 kinase. The test compounds were dissolved in dimethyl sulfoxide and diluted with water to a serial concentration gradient as required in the experiment. JAK2 substrates (Cell Signaling Technology, Catalog Number: 1305s) and ATP (2 mM) solution were diluted with water to obtain a final concentration of 20 μM ATP and 1.2 μM substrate solution. The appropriate amount of JAK2 kinase (Invitrogen, Catalog Number: pv4210) was mixed with 4× buffer (prepared by user, and comprising 50 mM HEPES, pH 7.3, 125 mM NaCl, 24 mM MgCl2, 1.25 mM DTT) to a final concentration of 8 ng/μL. To each well of a microplate [DELFIA® Streptavidin-coated clear plate (Perkin Elmer, Catalog Number: AAAND-0005)]17.5 μL of ATP/substrate mixture, 5 μL of aqueous solution of a test compound (5 μL of pure water only were added to control and blank), and 7.5 μL of the kinase solution prepared above (4× buffer only was added to control) were added. Each well was mixed sufficiently, then incubated at room temperature (27° C.) for 50 minutes, washed with wash buffer, and dried three times, then HRP conjugated antibody [Phospho-Tyrosine Mouse mAb (P-Tyr-100) (HRP Conjugate, Cell signaling Technology, Catalog Number: 5465)] was added, and incubated for 1 hour. The microplate was washed with wash buffer and dried three times, and then TMB (Sigma, Catalog Number: T4444) was added and incubated for 5 to 15 minutes to allow for color change. Stop solution (1 N sulfuric acid solution) was added to stop the reaction. Absorbance was measured on a Novostar microplate reader at a wavelength of 450 nm.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.5, ALogP 2.2, HBA 8, HBD 2, PSA 112.16, QED 0.67
Compound (SMILES): COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)cn3)cnc2cc1OC
InChIKey: KOLQINCWMXQEOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Inhibiting Activity: A reaction buffer (100 mM HEPES (pH 7.4), 10 mM MgCl2, 0.003% Brij-35, 0.004% Tween-20, and 1 mM DTT) was mixed with a RET recombinant protein (RETwild type; Invitrogen # PV3819, final concentration: 80 pg/ul, or a RETGatekeeper mutation (V804L); Invitrogen # PV4397, final concentration: 80 pg/ul) to prepare a RET kinase solution. The test compound was prepared to have a final concentration of 4000 nm with DMSO, and further, test compound samples at 12 different concentrations were prepared with a dilution magnification of √10. 19 uL of the RET kinase solution was added to each of lines A to P of a 384-well plate, and thereafter, the test compound at each concentration was added to lines C to N, and further, 1 uL of dimethyl sulfoxide (hereinafter referred to as DMSO) was added to each of lines A, B, O and P. Thereafter, the obtained mixtures were each preincubated at room temperature for 20 minutes. Furthermore, a substrate solution A containing ATP (final concentration: 1 mM) and a substrate solution B containing no ATP, both in addition to a reaction buffer and FL-Peptide 22 (PerkinElmer, #760366, final concentration: 1.5 uM) were produced. The substrate solution A was added in an amount of 5 uL to lines B to 0, whereas the substrate solution B was added in an amount of 5 uL to lines A and P. The obtained mixtures were each incubated at 28° C. for 45 minutes. A reaction termination solution (100 mM HEPES (pH 7.4), 0.015% Briji-35, 40 mM EDTA, and 0.1% Coating Reagent 3) was added in an amount of 40 ul to the reaction mixture, so as to terminate the reaction.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.48, ALogP 5.32, HBA 7, HBD 1, PSA 99.37, QED 0.37
Compound (SMILES): CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1
InChIKey: ZFOMCSNUEHMROO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.44, ALogP 3.85, HBA 5, HBD 1, PSA 57.37, QED 0.42
Compound (SMILES): COc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: USHQRIKZLHNPQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator Assay: Fischer Rat Thyroid (FRT) epithelial cells, stably expressing human ΔF508-CFTR were used as monolayer cultures on permeable supports. Cl− current was measured using the short circuit current technique, under an imposed basolateral to apical Cl− gradient in Ussing chambers. To measure stable Cl− currents, FRT cells were cultured for 48 h at 27° C. to facilitate the insertion of ΔF508 CFTR into the plasma membrane. Ussing chamber studies were likewise conducted at 27° C. Under these conditions, the effects of cumulative additions of test compounds on ΔF508 CFTR currents could be quantitated with both potency and efficacy endpoints. Compounds were added to both the apical and basloalteral sides subsequent to addition of 10 μM forskolin. Efficacy of compounds was compared to a known potentiator such as gensitein.
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.24, ALogP 1.73, HBA 5, HBD 3, PSA 97.47, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1
InChIKey: CGEUZPONROHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.91, ALogP 4.45, HBA 4, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): O=C(Sc1ncccn1)c1cc2ccccc2[nH]1
InChIKey: JNFJWTCLKULUSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 255.3, ALogP 2.89, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)NCc2cn([C@@H]3CCCC[C@H]3OC)nn2)cc(-c2n[nH]c3ccccc23)c1
InChIKey: MFUGWMODLTYDTQ-DNQXCXABSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.01, HBA 7, HBD 3, PSA 126.82, QED 0.31
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc4ccccc34)c(N)n2)CC1
InChIKey: VVXNNCUCIGNYBG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.51, ALogP 3.68, HBA 6, HBD 2, PSA 81.06, QED 0.74
Compound (SMILES): CCCSc1nc(NCCN)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIKey: CJSFNVZMUYLMDJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.91, ALogP 2.8, HBA 8, HBD 2, PSA 94.54, QED 0.46
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCCCCC(=O)NO)c2n1
InChIKey: SECVDVLEPFNKCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 358.4, ALogP 2.51, HBA 8, HBD 3, PSA 132.09, QED 0.3
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2ccccc21)NO
InChIKey: FWISWOLPVMBVAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 437.58, ALogP 4.65, HBA 4, HBD 3, PSA 83.36, QED 0.3
Compound (SMILES): N#CCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MZEJKCLZBXQZCV-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1044.31
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(-c4ccnn4C)c3nc21
InChIKey: YQIJZSUZISVPME-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.47, ALogP 2.98, HBA 8, HBD 3, PSA 137.87, QED 0.4
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(Cl)ccc1N3
InChIKey: ZWNHCTNZGMTQTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): CC(C)c1cnc(N2CC(C#N)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: AOHNZGASXYBKDI-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.56, ALogP 3.55, HBA 9, HBD 2, PSA 114.09, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WLJISDHXQJWDBI-YZXGFTLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 3074.59
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccccc2)cc1
InChIKey: TYQCCECWXORCAL-WJDWOHSUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.37, ALogP 2.25, HBA 4, HBD 2, PSA 87.63, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccc(Br)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: UMKPOYZZISVJJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C=C2F
InChIKey: FLCKGOOCCIMGCT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 218.51 nM (pChEMBL 6.659999847412109)
Descriptors: MW 539.35, ALogP 7.77, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): CCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: GJHAXLHKYOVJBX-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 864.91, ALogP 9.89, HBA 8, HBD 6, PSA 208.12, QED 0.03
Compound (SMILES): O=C(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: IJTITQLHFRUEQF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.3, ALogP 3.51, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1
InChIKey: YVPYJSSYGACUSE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.74, ALogP 4.61, HBA 7, HBD 3, PSA 137.57, QED 0.22
Compound (SMILES): Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1Cl
InChIKey: XGXTZHDPGSZDDZ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.23, ALogP 5.8, HBA 4, HBD 2, PSA 62.83, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)cc1
InChIKey: BGZWOTFGQDOTHB-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: PKFBFGKCNDVUJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.36, ALogP 4.11, HBA 5, HBD 2, PSA 101.18, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nccc(-c2ccccc2)n1
InChIKey: CNMOKHKAPZYFAC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.33, ALogP 3.46, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: BJVCWUTTZVMJNQ-MIRJVGOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 619.77, ALogP 0.67, HBA 6, HBD 9, PSA 234.1, QED 0.06
Compound (SMILES): COc1ccc(F)c([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: BFGMAWGMZUXNCB-ZIAGYGMSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CC(C)c1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: HCYMBAGJXBTOGB-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.46, ALogP 3.57, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: JTKZGXDDBFITJU-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 644.17, ALogP 1.74, HBA 7, HBD 5, PSA 171.8, QED 0.14
Compound (SMILES): CN(CCCNC(=O)c1cc2ccccc2o1)Cc1ccccc1
InChIKey: JOJSGPZOAORNJM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 322.41, ALogP 3.68, HBA 3, HBD 1, PSA 45.48, QED 0.67
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIKey: RXNPEQZHMGFNAY-GEALJGNFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.02, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6F)CC5)cc4)CC3)c2c1
InChIKey: BTBDCCSIYWITRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 99.61 nM (pChEMBL 7)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZVNYDGYMISSIMY-MCQYGHRBSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Modulator activity at rat Nav1.3 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 3318.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12
InChIKey: BPLVEFPXYUJTQJ-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.59, ALogP 4.47, HBA 6, HBD 1, PSA 65.77, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2Cl)cc1)C(=O)O
InChIKey: TZMXARHZVDPBGK-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)n3C)n2)cn1
InChIKey: DQLBEZLARAKITM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 pL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, I pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Coming 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.62, ALogP 4.24, HBA 9, HBD 2, PSA 115.44, QED 0.39
Compound (SMILES): O=C(O)Cn1nc(CC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)c2ccccc2c1=O
InChIKey: QOWIQSZQZHLCTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.78, ALogP 3.21, HBA 6, HBD 2, PSA 110.52, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2
InChIKey: WBLFYMQYQYGVGK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.74, ALogP 5.81, HBA 7, HBD 1, PSA 76.74, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-SOJQCDDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIKey: IMSUVNSPAVWNEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.81, ALogP 3.66, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CCCCN2c2ccn3ncc1c3n2
InChIKey: WUOOWFKJQHKXHK-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.65, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
InChIKey: QMTKZAHTDPRIFJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured after 2 hrs in presence of DTT by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 604.76, ALogP 5.36, HBA 8, HBD 3, PSA 107.42, QED 0.22
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: ZBWNQSWEGZUHRX-FTQJZPFOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.43, ALogP -2.13, HBA 8, HBD 5, PSA 174.2, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4C[C@H](O)CC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IUKKLFSDRNELCN-HNAYVOBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): O=C(CCCCCCCOc1cccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)c1)NO
InChIKey: GOHSWCLTSSWQDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.57, ALogP 6, HBA 5, HBD 4, PSA 115.92, QED 0.1
Compound (SMILES): CN(C)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: PCDNISCTQCOCTC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 310.44, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(-c3cc(OC)ccc3OC)n2)cc1
InChIKey: STBUOKWLXXNCFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.67, ALogP 4.41, HBA 11, HBD 2, PSA 166.52, QED 0.14
Compound (SMILES): C=C(/N=C(\C)NCCCc1nnc(N)s1)NCCCCCCCCN
InChIKey: UMPJUSDGMGTAAB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.57, ALogP 2.42, HBA 7, HBD 4, PSA 114.24, QED 0.23
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(C(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: MAKQWFNACRCLGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.39, ALogP 1.68, HBA 10, HBD 3, PSA 149.39, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1
InChIKey: XXYVYULKAZLNBS-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.58, ALogP 3.49, HBA 8, HBD 4, PSA 102.77, QED 0.3
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C(F)(F)F)c1OC(C)(C)C(=O)O
InChIKey: DGNSAATWNZSFAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1678.5 nM (pChEMBL 5.78000020980835)
Descriptors: MW 519.4, ALogP 4.55, HBA 7, HBD 1, PSA 95.58, QED 0.46
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZBMZKRBRULTTHZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOR (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.48, ALogP 6.97, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: AIJFMSUYFOANCM-CBLPJQPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.4, ALogP -2.52, HBA 8, HBD 5, PSA 174.2, QED 0.37
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: MLJVGAYSVYMPSB-MSUKGTQXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 787.38, ALogP 6.11, HBA 12, HBD 3, PSA 173.76, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VDHCRROJIVFVLM-BCHBBXIYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1995.38
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: MRLQKSQBLOFNLZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.61, ALogP 4.01, HBA 9, HBD 3, PSA 121.51, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: RIGHCDSORZCRDE-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: SMOX CETSA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.49, ALogP 4.08, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: LICCWOCOLMEXQP-HKMYQXKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1826.19
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZJUJBZOCFMIOOJ-UWQCJCJPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 544.59, ALogP 3.6, HBA 11, HBD 3, PSA 138.16, QED 0.28
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YEIAAXUQNYQPKB-VCSRXXJTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 4.18, HBA 8, HBD 4, PSA 122.11, QED 0.32
Compound (SMILES): Cc1nn(CC2(O)COC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: LSJPGDQCAAANFG-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.51, ALogP 1.42, HBA 11, HBD 3, PSA 143.07, QED 0.54
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)NC1=O
InChIKey: XDWPKPYJLQHIGW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.6, ALogP 5.46, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): CCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: SXOXLJQRLIFVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 289.81, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cn1ncc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(S(C)(=O)=O)C3)cc2)c1N
InChIKey: MPUYKAMJRIAPDD-YNMFNDETSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 601.77, ALogP 1.93, HBA 8, HBD 4, PSA 168.52, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)/C=C/C
InChIKey: XMZNIYGFXXPROV-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.68, ALogP 5.06, HBA 9, HBD 3, PSA 116.65, QED 0.2
Compound (SMILES): CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1
InChIKey: LXONEMNSYOAQJT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 72.99 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.98, ALogP 3.72, HBA 7, HBD 2, PSA 90.62, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2
InChIKey: CQKVWEYZUVUWJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ADJINURAZZCEQD-QFIPXVFZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.53, ALogP 4.42, HBA 9, HBD 2, PSA 113, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
InChIKey: SQVCCZPGTXLTKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: COXLSGSEXNHIJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 3.93, HBA 5, HBD 2, PSA 70.15, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)cc1
InChIKey: VGKKGRCWLFYQQB-OWOJBTEDSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): COc1cc(CN(c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)S(=O)(=O)c2ccc(F)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: MZNFIPXMASIVMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using PIP2 as substrate incubated in dark at room temperature for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4472 nM (pChEMBL 5.349999904632568)
Descriptors: MW 737.74, ALogP 6.17, HBA 12, HBD 0, PSA 165.34, QED 0.11
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(Cc3cccc(F)c3)C(C)C)cc2oc1=O
InChIKey: XEKGDDSQICBFDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.49, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BHFJVMZATJXYCO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.75, ALogP 3.82, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CCc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: PTLTXFWEGNXYHL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.6, ALogP 4.34, HBA 9, HBD 1, PSA 103.57, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCO)cc1
InChIKey: GNAKYUUZAXUXKB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibitor of H4R3 methylation in MCF-7 cells)) EUB0000261b PRMT8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.39, ALogP 2.89, HBA 3, HBD 2, PSA 48.49, QED 0.82