lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ncccn1
InChIKey: UNCQVRBWJWWJBF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 114.53, ALogP 1.13, HBA 2, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1OC(F)(F)F)c1ccccc1O
InChIKey: SELUQTHNKWKTQN-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 387.15, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2ccccc2Cl)CC1
InChIKey: XVOCHMHFKJKJKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475, ALogP 3.72, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): CCc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: NTHVKLPCWOSMAK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 621.67, ALogP 4.3, HBA 10, HBD 2, PSA 123.38, QED 0.24
Compound (SMILES): COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)cc1F
InChIKey: PIFXSVGCYBHXHR-SQJMNOBHSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.53, ALogP 2.73, HBA 10, HBD 3, PSA 141.23, QED 0.3
Compound (SMILES): Fc1cc2c(cc1F)-c1ccccc1[I+]2
InChIKey: YGVMONMSAZUVLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.08, ALogP 0.07, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CCN(C)CC3)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: OYNXZBBYXVLGQV-DEOSSOPVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.7, ALogP 3.97, HBA 8, HBD 0, PSA 84.53, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(F)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: PJBYNIHGRVRJBT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.68, ALogP 5.1, HBA 6, HBD 1, PSA 98.08, QED 0.23
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: GQZPPJBTNANHER-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 835.92, ALogP 4.53, HBA 12, HBD 2, PSA 189.03, QED 0.22
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccccc4)c[nH]c3n1)CN(C)CC2
InChIKey: NPQIBXZBWJVWHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.72, ALogP 5.36, HBA 8, HBD 3, PSA 115.48, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-SSEXGKCCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(F)c1
InChIKey: SSAHBSKKFDEUKB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.58, ALogP 3.38, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: IGMHHKVICSLFQL-CSRDCEPFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 614.7, ALogP 2.1, HBA 7, HBD 5, PSA 171.26, QED 0.21
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC(F)(F)F)NC(=O)OC
InChIKey: RHFOTHRIPKQIDW-YTFOTSKYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.5, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)noc1-2
InChIKey: XAGYXKQSLBBSDU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.48, ALogP 4.03, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): COc1cc2c(C(=O)N3CCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: ZXYNUEKBQQLSNG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 3.31, HBA 6, HBD 0, PSA 64.01, QED 0.63
Compound (SMILES): COc1cc(NC(C)=O)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: ZSJKGPFIBSJYPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.49, ALogP 3.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(-c3nnc(C(F)F)o3)cc2)cc1
InChIKey: LQSASOPUMFYENN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.55, ALogP 4.7, HBA 6, HBD 1, PSA 91.57, QED 0.33
Compound (SMILES): CC(C)C(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: UFXJOTMNULIWLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 14934 nM (pChEMBL 4.829999923706055)
Descriptors: MW 352.44, ALogP 3.01, HBA 4, HBD 3, PSA 89.7, QED 0.67
Compound (SMILES): CCCCCn1c(/C=C/c2ccc(C(C)C)cc2)nc2cc(NCCCN(CC)CC)c(F)cc2c1=O
InChIKey: SRVMDUVJXYWWGY-SAPNQHFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.71, ALogP 7.16, HBA 5, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): COc1ccc(-c2csc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1[N+](=O)[O-]
InChIKey: SYCXBQAQIYRSEV-XNBWIAOKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins in presence of relaxed plasmid DNA by supercoiling based gel electrophoresis analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 640.65, ALogP 2.1, HBA 15, HBD 2, PSA 203.75, QED 0.13
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: UIFFLQBJDARCGZ-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.41, ALogP 1.61, HBA 4, HBD 2, PSA 116.29, QED 0.72
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2ccccc12
InChIKey: SVWUOHXBDKHUJA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.51, ALogP 3.89, HBA 6, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1cc2ccccc2c2ccccc12.[Na+]
InChIKey: CVPSMUNWZOCKFE-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.52, ALogP 8.16, HBA 5, HBD 1, PSA 64.99, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: XTVHNMHARGAAPO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 54.08 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.43, ALogP 1.63, HBA 6, HBD 3, PSA 129.06, QED 0.66
Compound (SMILES): Cc1ccccc1NC1=C([N+](=O)[O-])C2(NN1)C(=O)Nc1ccc(Br)cc12
InChIKey: RABDHLJBIQEEND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 41680 nM (pChEMBL 4.380000114440918)
Descriptors: MW 416.24, ALogP 2.57, HBA 6, HBD 4, PSA 108.33, QED 0.45
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2cc(O)c(O)c(O)c12
InChIKey: ZTPFQRHYRYWCFL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 7706 nM (pChEMBL 5.110000133514404)
Descriptors: MW 304.69, ALogP 2.36, HBA 5, HBD 4, PSA 106.44, QED 0.52
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4cnco4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: QQJBUMHLLPCNES-HXUWFJFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 557.63, ALogP 3.9, HBA 9, HBD 1, PSA 117.23, QED 0.28
Compound (SMILES): Cc1o[n+](C)c(C)c1I
InChIKey: GCRNFVDWOLZIPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.05, ALogP 1.33, HBA 1, HBD 0, PSA 17.02, QED 0.49
Compound (SMILES): CNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: DXOYYFQRTPZDDN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.3, ALogP 2.42, HBA 8, HBD 1, PSA 86.98, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCN)cc1
InChIKey: PYJZUIOPLDWHRW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.56, ALogP 4.24, HBA 6, HBD 3, PSA 111.85, QED 0.37
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1
InChIKey: FKKZKDRTUZIVCK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.33, ALogP 1.71, HBA 6, HBD 3, PSA 143.96, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(NCCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: MZASGBLPODIQMC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 348.81, ALogP 4.01, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Br)ccc3n2C1c1ccsc1
InChIKey: OPISKHOAZNGCKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.32, ALogP 4.71, HBA 6, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: NHXPKWBZZUXBEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.59, ALogP 5.43, HBA 9, HBD 4, PSA 159.74, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: WNLPKXXIDNGVIL-SQMHIVSLSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.63, ALogP 6.17, HBA 5, HBD 2, PSA 68.15, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFJJIRCSCARUHB-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.44, ALogP 2.57, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Cn1ncc2c(NCC3CCN(Cc4ccccc4)CC3)nc(NCCN)nc21
InChIKey: MCVNMXWUIDIBCH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 21080 nM (pChEMBL 4.679999828338623)
Descriptors: MW 394.53, ALogP 2.06, HBA 8, HBD 3, PSA 96.92, QED 0.54
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3NCc3ccccc3)ccc21
InChIKey: FOSGQDDNPKMDEJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.43, ALogP 3.95, HBA 4, HBD 2, PSA 72.94, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SCCCCOc1cccc(NC(=O)/C=C/C(=O)OC)c1
InChIKey: JDVVURSQPUZUAW-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.59, ALogP 3.87, HBA 6, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-n3cnc4ccc(-c5ccc(NC(=O)NCCN(C)C)cc5)cc43)cc2)c1
InChIKey: BVQLKJAQWSARSA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 535.65, ALogP 6.06, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: MUOGVHGWRJQVSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 792.81, ALogP 3.58, HBA 13, HBD 4, PSA 203.44, QED 0.16
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: USXCTFPNDXZZAX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 58.15 nM (pChEMBL 7.239999771118164)
Descriptors: MW 627.63, ALogP 5.5, HBA 8, HBD 2, PSA 115.44, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(C#N)c3c(ccn3C)c2)sc1C(=O)O
InChIKey: UKMCFVVQXUWRFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.34, ALogP 3.18, HBA 5, HBD 1, PSA 78.91, QED 0.79
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CPZLRUORCAXVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.42, ALogP 6.44, HBA 5, HBD 1, PSA 84.66, QED 0.27
Compound (SMILES): CC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)c5ccccc5o4)cn3c2)CCCCC1
InChIKey: GFVHJBNNHHMZRD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.56, ALogP 4.43, HBA 6, HBD 2, PSA 88.64, QED 0.43
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)nc(C)c2)s1
InChIKey: RSAAOGKTRRPGIE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.42, ALogP 3.18, HBA 7, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cc(=O)c4ccccc4o3)nc2c1
InChIKey: CIOXLIOTWXMOBI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.35, ALogP 2.68, HBA 5, HBD 1, PSA 76.61, QED 0.63
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCN(CCN)CC2)cc1
InChIKey: GXQCPNJIPNRLOZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 477.68, ALogP 3.7, HBA 8, HBD 2, PSA 89.23, QED 0.38
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: WKLSEGSBQLBLSE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 589.72, ALogP 5.22, HBA 8, HBD 1, PSA 99, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2ccccc2[nH]1
InChIKey: MFCMQBKWVQIEDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.57, ALogP 6.03, HBA 7, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: PMOGMPCPFUCJNQ-QJYUSYPVSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 679.66, ALogP -4.64, HBA 19, HBD 8, PSA 300.06, QED 0.07
Compound (SMILES): COc1cc(COc2ccc(-c3noc(-c4ccc5[nH]ncc5c4)n3)cc2)cc(OC)c1OC
InChIKey: MMVVUYZEFSZMKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.47, ALogP 4.88, HBA 8, HBD 1, PSA 104.52, QED 0.35
Compound (SMILES): S=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1c[nH]c2ccccc12
InChIKey: YHMQNOUAEWRSMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.62, ALogP 5.77, HBA 3, HBD 4, PSA 64.77, QED 0.22
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: MJGXCYQZSQLJMH-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.46, ALogP 4.62, HBA 5, HBD 1, PSA 82.86, QED 0.64
Compound (SMILES): C[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FBURYRMHEHTVED-DTJUADOXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5cc(Br)cc6[nH]ncc56)nn4)cn3c2)CCCCC1
InChIKey: MNYQMXITQNNNPR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.45, ALogP 4.06, HBA 8, HBD 3, PSA 108.95, QED 0.29
Compound (SMILES): Cc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIKey: CETRVCUMXXMKKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 289.31, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIKey: IPZMXQBXIQZNMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.41, ALogP 4.06, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3O)O2)nc(N2CCOCC2)n1
InChIKey: ALAORUOMJVONKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C)nc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: IOGOIIAJCBGMMQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.58, ALogP 2.86, HBA 9, HBD 2, PSA 148.95, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1C(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: IMUIGVHZDDMSAL-IRUYNBRISA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 by Western blot analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1362.56
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCCC1
InChIKey: XKIKDFIXLTWCTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8068 nM (pChEMBL 5.090000152587891)
Descriptors: MW 320.4, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): CCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1.Cl.Cl
InChIKey: FQFTYEXWOOUGDI-WLOLSGMKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 540.67, ALogP 3.48, HBA 6, HBD 2, PSA 111.87, QED 0.47
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC[C@H](N)C4)n3)cc2)COC1
InChIKey: CCOYASJPVBKQRE-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 294.95 nM (pChEMBL 6.53000020980835)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): Cc1cnc(-c2ccc(O)c(O)c2)c(C)n1
InChIKey: SOANRDVICQZXMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.24, ALogP 2.17, HBA 4, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C(F)(F)F)cc5)cc34)C2)cc1
InChIKey: DBSWYQCSXRNOMX-GOSISDBHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.59, ALogP 5.09, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): O=C(CCN1CCC(c2ccc(C(F)(F)F)cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: WFDUYXQISWEZMR-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.42, ALogP 4.54, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: PNMOBYJSLJRIMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 631.64, ALogP 7.8, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): CCOC(=O)Cn1nc(Cc2ccccc2Cl)oc1=O
InChIKey: VOEOYYHTDHZDST-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3-dependent pyroptosis in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/ATP-induced cell death pretreated for 4 hrs with LPS followed by incubation with compound for 1 hr and later treated with ATP for 1.5 hrs by LDH assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 296.71, ALogP 1.64, HBA 6, HBD 0, PSA 74.33, QED 0.78
Compound (SMILES): C[n+]1ccoc1I
InChIKey: RHXVRVWMOMYZMS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 209.99, ALogP 0.71, HBA 1, HBD 0, PSA 17.02, QED 0.45
Compound (SMILES): C=C(C)C(O)CC/C(C)=C\Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-DHDCSXOGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): COc1cccc2sc3nncn3c12
InChIKey: GAZBYHNTJJLBRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): N#Cc1ccc(C(CCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: VZCAGYHHFBPDOY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 479.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 287.37, ALogP 4.05, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): O=C(NCc1cn(Cc2ccccc2)nn1)c1cc(-c2ccc3ccccc3c2)nc2c1cnn2-c1ccc(C(F)(F)F)cc1
InChIKey: LCLPMHKNXKAVCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 6267 nM (pChEMBL 5.199999809265137)
Descriptors: MW 603.61, ALogP 6.83, HBA 7, HBD 1, PSA 90.52, QED 0.22
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1OC
InChIKey: XPJPWCMBHGXCGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 604.09, ALogP 5.1, HBA 11, HBD 1, PSA 140.04, QED 0.26
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cnn(C)c3)cc21
InChIKey: XRVQHYXGKAMFRB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.55, ALogP 2.64, HBA 5, HBD 1, PSA 72.16, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: BJYVOMOHKUGEAT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.38, ALogP 2.73, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CN(C)[C@H](CNC(=O)N[C@H](c1ccccc1)C1CC1)Cc1ccc(O)cc1
InChIKey: XXEHPANALJTLPJ-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 367.49, ALogP 3.32, HBA 3, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: PMKZURMNGHUBLY-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.82, ALogP 4.42, HBA 3, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AZQJBDNDDDGKPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCh as substrate incubated for 5 mins by Ellmans method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.61, ALogP 4.98, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): CNc1nc(=O)n(-c2ccccc2Cl)c2c1CCN(C)C2
InChIKey: MXPSQYNRFJQGGC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 1.92, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(-c2ccnc3nc[nH]c23)ccc1F
InChIKey: JYQMWQZNAOMDOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.36, ALogP 3.78, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-OBKDMQGPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 502.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: VBACXRLOMHPKDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1CCCC[C@@H]1C(C)C.[Na+]
InChIKey: WKTUIOOFKPNETE-VDWUQFQWSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.53, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COC(=O)C(Cc1cccc(C)c1I)NC(=O)CNCc1ccccc1
InChIKey: NZBBQRXCYMXAEL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.32, ALogP 2.59, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CC(=O)c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: LEMWEBGBDQGPAM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 264.29, ALogP 2.74, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)ccc3n2C1c1ccoc1
InChIKey: NBQBSFQLQWBPDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 357.8, ALogP 4.13, HBA 6, HBD 1, PSA 69.29, QED 0.71
Compound (SMILES): CN(C)Cc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CCc4ccc(Cl)c(Cl)c4)c3n2)c1
InChIKey: QUXYZBGYVPTOLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.38, ALogP 3.5, HBA 6, HBD 2, PSA 109.9, QED 0.42
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](N)CC[C@]3(C)[C@H]1CC2
InChIKey: RWOGTNSOIWQNOK-PHFHYRSDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.48, ALogP 4.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCC[C@H]5CO)n4)cc3OC)nc2N1C1CCCC1
InChIKey: JKLDGJMBOMYKLA-RBBKRZOGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 562.68, ALogP 3.74, HBA 11, HBD 2, PSA 132.98, QED 0.4
Compound (SMILES): CC(C)CCn1c(SCC(=O)Nc2nccs2)nc2nccnc2c1=O
InChIKey: BPVHHKJFJNAJDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.49, ALogP 2.42, HBA 9, HBD 1, PSA 102.66, QED 0.49