lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: FCGVKUNPJHYYTC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at GPR174 (unknown origin) expressed in HEK293 cells assessed as inhibition of PS-induced GPR174 signaling incubated for 15 mins by GloSensor assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 0, PSA 87, QED 0.5
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KFXRRWQDJNJMKE-NYVOZVTQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FPLJXJZXRQDSBL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 551.62, ALogP 4.2, HBA 10, HBD 1, PSA 129.84, QED 0.31
Compound (SMILES): C=C(CC(O)C(=O)O)C(=O)O
InChIKey: UEBQCRUWROCTOK-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human N-terminal Flag-tagged C-terminal His-tagged TET3 (824 to 1795 residues) expressed in Baculovirus infected Sf9 cells assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 160.12, ALogP -0.54, HBA 3, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: RQULTQFGBDUVMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.41, ALogP 1.62, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1
InChIKey: UHOANONOOFZNKU-SFTDATJTSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Activation of human TRPML3-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.52, ALogP 3.33, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-CMLVFNFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GppNHp bound His6-tagged KRas G12V mutant (unknown origin) incubated for 1 hr by fluorescence polarization
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 2192.48
Compound (SMILES): CN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: MGYWBHIIDZALIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 620.72, ALogP 5.38, HBA 7, HBD 4, PSA 153.47, QED 0.19
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3nc(O)cc(N4CCOCC4)n3)c1S2
InChIKey: GRCRUZVQVQWITH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)CC1
InChIKey: NSTZLLFHPYOWMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Agonist activity at RORgammat in C57 mouse CD4+ T cells cells assessed as induction of Th17 cells differentiation by measuring increase in IL17 production measured after 4 days by flow cytometry analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.02, ALogP 2.88, HBA 4, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): Cn1ncc2cc(-c3cc(OC4CN(C(=O)C5CC5)C4)cc4c3CNC4=O)cnc21
InChIKey: UORJFXLAGZOGLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.44, ALogP 1.88, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ULIRDGCRHUZAAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 631.64, ALogP 3.28, HBA 10, HBD 1, PSA 131.66, QED 0.31
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XHHRYYIEFNUMAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.6, ALogP 4.85, HBA 8, HBD 3, PSA 129.37, QED 0.08
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RMSNLMYIWIRKKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 assessed as reduction in PGE2 production
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 543.43, ALogP 6.79, HBA 6, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: BKWOFDJZGMDOEV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): CC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: NDDRQNPOOVHZLD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 220.23, ALogP 0.29, HBA 3, HBD 1, PSA 72.63, QED 0.74
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIKey: XOYHIZFFYQMTQZ-IBGZPJMESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: DWNPXNAHHXBEHF-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 452.93, ALogP 5.4, HBA 4, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ALPLHMIVEMIBKQ-NSOVKSMOSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 544.65, ALogP 3.53, HBA 5, HBD 4, PSA 139.62, QED 0.25
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-MAEOIBBWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): COc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: BPJSKNIQUAVMRO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 634.75, ALogP 5.68, HBA 7, HBD 3, PSA 142.47, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BTIIJGSQWGQYEV-KSGXWREISA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 951.14, ALogP 3.65, HBA 10, HBD 4, PSA 181.96, QED 0.17
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JNNOQIIIKZZGMK-AJQTZOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CZXCVWRAIWGWFO-MUDPAQQWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 732.89, ALogP 1.3, HBA 9, HBD 8, PSA 230.95, QED 0.07
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CAOFNAXBJJEHOP-VZNYXHRGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DLKUKWUHCCFYTF-VCAIXKDPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.53, ALogP 3.58, HBA 6, HBD 3, PSA 75, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WJCQBCJQXAGNFQ-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 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 361.42, ALogP 2.58, HBA 5, HBD 1, PSA 89.54, QED 0.8
Compound (SMILES): Cc1ncccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: YQFQRBJOGFHEDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 4.39, HBA 7, HBD 0, PSA 72.35, QED 0.44
Compound (SMILES): COc1ccc(CNC2CC23CCc2ccccc23)cc1OC
InChIKey: QLRUDMCNKCTIBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: BXRYWEUVCDCBRM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.36
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CCC(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: JJYCENBZIMIWTM-KGSXXDOSSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Binding affinity to human LC3A expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 614.65, ALogP 3.71, HBA 11, HBD 5, PSA 200.01, QED 0.22
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCNC5)c4c3)c[nH]c2c1
InChIKey: IFSWTMGQKFVGAO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 317.4, ALogP 3.19, HBA 4, HBD 2, PSA 58.53, QED 0.61
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIKey: DHHHWNIYZULCAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 45.77 nM (pChEMBL 7.340000152587891)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: APFPMBCRUQDCQZ-SZAHLOSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 534.74, ALogP 6.38, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: QCRLRBSKQJIUTG-MPGHIAIKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.52, ALogP 1.53, HBA 5, HBD 4, PSA 129.39, QED 0.41
Compound (SMILES): CCc1ccc(OC)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BENPNMQMBNCKEA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 589.16, ALogP 6.32, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1c[nH]cn1
InChIKey: SVOWCXKDGDALIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by UPLC-MS analysis
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 403.41, ALogP 4.03, HBA 3, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)OC)c2)c1=O
InChIKey: YQEQJFRNJAHUTF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): COC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: JONHGTMVUGFFST-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 326.35, ALogP 1.73, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: BOCKXBZHZKJVAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AGQQCTCTRABOKI-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.52, ALogP 3.54, HBA 5, HBD 2, PSA 83.14, QED 0.6
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLQXVHKUPCVBIH-YFUOVJHYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 944.2, ALogP 0.55, HBA 12, HBD 11, PSA 299.33, QED 0.04
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC[C@H]2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-KRWDZBQOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
InChIKey: LILBWONNSUGTNM-QWHCGFSZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using (NH2-ARTK(me2)-QTARKSTGGKAPRKQKA-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by mass-spectrometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 292.36, ALogP 0.44, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Nc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: PHAMDGKRYLAXHV-FHSOZRLXSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen Cat. #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (Corning #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.68, ALogP 4.71, HBA 8, HBD 3, PSA 119.56, QED 0.29
Compound (SMILES): COc1ccccc1CC1=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N(c2ccccc2)C1=O
InChIKey: HIMQWCPKWNVAKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.52, ALogP 2.82, HBA 6, HBD 2, PSA 118.8, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)Nc3cccc(S(N)(=O)=O)c3)cnn2c1C
InChIKey: ONRGSRZYJKDFNW-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 = 444.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.5, ALogP 1.67, HBA 8, HBD 3, PSA 140.71, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnn(CCN)n3)cc2)cc1
InChIKey: DRMJFYFIKJYJRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.35, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C)c1
InChIKey: DDJOYDRGTDGUIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.53, ALogP 4.7, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1
InChIKey: NCLBNIDAWQMBEB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 573.73, ALogP 6.37, HBA 8, HBD 1, PSA 99.64, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-ROUUACIJSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF (unknown origin)
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: WGLCDWHJIWUMMY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.63, ALogP 5.3, HBA 3, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): O=C(c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1)N1CCOCC1
InChIKey: XQBLEZWKILFATD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of Trypanosoma cruzi cruzain assessed as inhibition constant using varying levels of Z-FR-AMC as substrate by Michaelis-Menten analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.52, ALogP 4.46, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: UCMKMJNZULWNOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 4.37, HBA 6, HBD 0, PSA 55.97, QED 0.4
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3cccc(F)c3F)C2=O)CC(=O)N4)c1F
InChIKey: MUMHLIYCSXVGDX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.4, ALogP 4.43, HBA 5, HBD 1, PSA 84, QED 0.55
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3Cl)c3ccccc23)ccc1F
InChIKey: HHSDIPPODRKHLI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to FABP4 (unknown origin) by microscale thermophoresis analysis
Measurement: Kd = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.88, ALogP 5.94, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(C)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DXDMLBIMITXSDD-OWDVXBOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 576.78, ALogP 7.01, HBA 5, HBD 1, PSA 42.96, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-NHCUHLMSSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Activation of human TRPML3-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Fc1ccccc1-c1ccc(N[C@H]2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIKey: RKHGQLCCNBYMJX-BWTSREIZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization relative to control
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): CC(C)C1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: CRLHIOGGBYJFMI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.47, ALogP 2.89, HBA 5, HBD 1, PSA 62.53, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(N2CCN(C)CC2)n1
InChIKey: INSVCYRFDCTMIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.98, ALogP 3.35, HBA 9, HBD 2, PSA 99.17, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: KNUCKIWZTSJTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 176.9 nM (pChEMBL 6.75)
Descriptors: MW 259.67, ALogP 1.09, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: TUFAYPAXFHVGTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.86, ALogP 4.24, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: SQXUZVAZCVIHFU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.61, ALogP 3.72, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: IYIIUANAAMPROX-JJITVNRPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 955.15, ALogP 7.07, HBA 14, HBD 5, PSA 206.19, QED 0.06
Compound (SMILES): Cc1cccc(-c2nc(CCC(=O)O)oc2-c2ccccc2)c1
InChIKey: UFOCXDQTWOYNIO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AHBXJXIQDITTRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.58, ALogP 7.64, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: INEGAMNZHSDHEF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.46, ALogP 6.02, HBA 3, HBD 1, PSA 54.6, QED 0.47
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: NYDLRBQGJMHNAC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 495.67, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: CMJKUMWQILWDHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.68, ALogP 4.85, HBA 9, HBD 2, PSA 123.17, QED 0.25
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccccc23)cc1C1CCCC1
InChIKey: FXDMIDQXZVLPIP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.37, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: FNOCRBNVDOREFL-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Binding affinity to human LC3A expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 367.4, ALogP 4.05, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: CRWOJYZPWVKILL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 792.93, ALogP 10.76, HBA 8, HBD 0, PSA 80.92, QED 0.1
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F
InChIKey: MULCJXMWOPKAQH-MAUKXSAKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 1268.3 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.35, ALogP 3.19, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: MIUAQLGAIXHIPR-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using Ala-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.85, ALogP 5.32, HBA 3, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): COc1ncccc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: WLEICJLPZWEFTH-JTQLQIEISA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.34, ALogP 3.12, HBA 7, HBD 1, PSA 94.82, QED 0.72
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C\c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-AGDSBZHNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: GZGIUENZBHQVIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 392.54, ALogP 6.65, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: YEKKFBQFUXNWHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity towards CDK12 (unknown origin) by Discover X assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.46, ALogP 2.15, HBA 10, HBD 2, PSA 114.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl
InChIKey: AEETVCQPBYXWCB-MHPRJFMDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 612.04, ALogP 9.36, HBA 5, HBD 3, PSA 99.6, QED 0.06
Compound (SMILES): CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
InChIKey: LRRDNGSYVNSAEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 311.77, ALogP 2.23, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: UAHNPUPCUJUYBV-LBPRGKRZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R (959 to end residues) using KKKSPGEYVNIEF as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.91, ALogP 4.89, HBA 7, HBD 3, PSA 100.64, QED 0.39
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: UHHXLQZEDJHJPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.28, ALogP 3.95, HBA 6, HBD 3, PSA 96.76, QED 0.45
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: AOYHXYUDHMKFQR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 2.5, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1C(=O)Nc1cc(C(=O)NO)ccc1C
InChIKey: SZTVWYMPFHQEBP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 370.41, ALogP 3.36, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Oc1cc(N2CCC[C@@H]2Cc2ccccc2)nc(N2CCOCC2)n1
InChIKey: BZDFDZUZTQDDOL-MRXNPFEDSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.43, ALogP 2.23, HBA 6, HBD 1, PSA 61.72, QED 0.92
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: ANYFGHOATOBSFY-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KPDRCFYNAWYSAS-KJODFAIPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 873.12, ALogP 1.88, HBA 11, HBD 9, PSA 260.21, QED 0.05