lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: QDFBXWOUFPVFCS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.43, ALogP 5.19, HBA 4, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): CCN1C(=O)N(c2ccc(C)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: CVGPFCFJZWOQPN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 385.51, ALogP 3.04, HBA 4, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): C=CCc1cccc(-c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)c1OC(=O)COC
InChIKey: XJUOIVVGPFMWJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 measured after 5 mins by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 7, HBA 4, HBD 1, PSA 64.21, QED 0.16
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
InChIKey: DTKUCLQUYAXXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.82, ALogP 2.35, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1nn([C@@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Cl)c(F)cc1F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: OIVLQLFOERAHPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.87, ALogP 2.19, HBA 6, HBD 2, PSA 110.16, QED 0.56
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2s1
InChIKey: VBIMGOQRXJUTDD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 501.44, ALogP 7.88, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): CC(C)NC1Cc2ccccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: SSAINJJAJATWLV-UVXAETBJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.56, ALogP 4.23, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: XKKXPOASUICGGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 5.94, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): CN(C)C1CCCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)C1
InChIKey: FBPSXZPGOQPSJP-OZAIVSQSSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.57, ALogP 4.55, HBA 4, HBD 2, PSA 67.92, QED 0.63
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIKey: SMQNRRVXUZUCLE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 2.08, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: REAMMKXQAIPRGQ-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 425.57, ALogP 3.51, HBA 4, HBD 2, PSA 91.22, QED 0.63
Compound (SMILES): Cc1c(F)cncc1C1COc2c(cccc2C(N)=O)O1
InChIKey: ILZIIUPZMDHEEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.28, ALogP 2.14, HBA 4, HBD 1, PSA 74.44, QED 0.92
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIKey: YFZQQBMUCPICOL-XRVWYUAESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.57, ALogP 5.29, HBA 6, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: NUOPIJOVCGUYBH-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.54, ALogP 2.65, HBA 9, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): O=C(O)c1c(Cl)cccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: ROGDVBDDECNNFE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 358.22, ALogP 6.1, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: AHFIJSMVRKYVAD-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 599.57, ALogP 0.15, HBA 11, HBD 5, PSA 194.77, QED 0.12
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: NQMWCJJCQCSZTI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 566.49, ALogP 7.15, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: BHHNMIWMYJBSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.59, ALogP 3.08, HBA 8, HBD 1, PSA 132.38, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IJVADXDMSROAMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 417.51, ALogP 1.83, HBA 5, HBD 3, PSA 110.52, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C)C2)c(OC(F)F)n1
InChIKey: PIYBVCKSFNVOEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.45, ALogP 3.94, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): c1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2cnn(C3CCNCC3)c2)n1
InChIKey: KAEJBHCXBMUJRI-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.54, ALogP 2.79, HBA 10, HBD 2, PSA 105.91, QED 0.47
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: OPUFHZYGWVTYBG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 816.98, ALogP 8.87, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)ccc1F)NC2(C)C
InChIKey: OSGWRGZYIKPDHK-AXAPSJFSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-IDCGIGBZSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(CC2CCCCC2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: PPUBNLAIJOZWSC-UZVDJONISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.64, ALogP 1.77, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): OCCn1c(C2CCCCC2)nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c21
InChIKey: UOYJJCUKKXZOJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 455.39, ALogP 6.67, HBA 5, HBD 2, PSA 62.97, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-KXBFYZLASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCN(CCc1ccc(O)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: YMQIIHDPGYQULF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Reversible binding affinity to human BChE using butyrylthiocholine iodide as substrate assessed as enzyme-inhibitor dissociation constant preincubated for 5 min followed by substrate addition and measured after 1 min by Lineweaver-Burk plot analysis
Measurement: Ki = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.51, ALogP 5.43, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIKey: SCEXYAFUDMYBSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.66, ALogP 4.62, HBA 8, HBD 2, PSA 79.61, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CC2(CC2)COc2c(Cl)cccc2CN1C#N
InChIKey: SRGFYQWIBWQNRP-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDAN as substrate measured after 60 mins
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.12, ALogP 4.1, HBA 7, HBD 1, PSA 105.98, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIKey: RBUUUIFZYMVDPT-FBMGVBCBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A-431 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1133.84
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(C(=O)O)c4)c3c2)c1
InChIKey: BFQKDTLTXWXXTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 4.71, HBA 4, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): O=C(COc1ccccc1P(=O)(O)O)NCCc1ccccc1
InChIKey: FRNXSTXSXYWTDK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.3, ALogP 1.23, HBA 3, HBD 3, PSA 95.86, QED 0.66
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: ZAJAZYORDWHLEY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.44, ALogP 4.64, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCCCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: JGFGFXGREZBBOA-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 600.85, ALogP 6.21, HBA 8, HBD 2, PSA 65.13, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIKey: ZUZMPCWEWWIPQX-VNNZRSTGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 653.75, ALogP 2.3, HBA 7, HBD 5, PSA 171.8, QED 0.17
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cccnc34)nn2)nc(N)n1
InChIKey: XAKMYGRORJVHAT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: KYQXGJASXNDUDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.66, ALogP 7.41, HBA 4, HBD 3, PSA 79.62, QED 0.16
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: UPJCLKKASYEIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 309.35, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.76
Compound (SMILES): Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VGACDWUYMXZPME-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 834.01, ALogP 8.12, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Clc1ccc2c(c1)N(CCC1CCNCC1)c1ccncc1O2
InChIKey: QZTYHEBMBDXRNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 329.83, ALogP 4.37, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: BSDJMHYJPWONRW-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant at 50 uM using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis relative to control
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.32, ALogP 4.38, HBA 7, HBD 1, PSA 108.68, QED 0.33
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: QEGSLRCBHHOMMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.34, ALogP 3.04, HBA 6, HBD 2, PSA 110.16, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: IIAMWNTTZHPRIS-ZTZADCATSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 1180.43
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: LYISLTYEXFTYAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 457.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 515.5, ALogP 2.67, HBA 7, HBD 4, PSA 150.7, QED 0.29
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: GHAZMUIBGZEWFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 488.6, ALogP 4.49, HBA 4, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: BRIUAPIHVCHXNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 645.72, ALogP 5.81, HBA 9, HBD 2, PSA 114.49, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5cn(C)nc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: XSSFJJGTQLRBOH-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 508.59, ALogP 4.41, HBA 9, HBD 1, PSA 116.98, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: DKIQZTILHTWDIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.47, ALogP 1.57, HBA 6, HBD 2, PSA 110.16, QED 0.66
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc(-c3ccn[nH]3)cn2)cn1
InChIKey: MPMPKGDUNJXRJY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-HUESYALOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN1CCNc2nc(ncc2Cl)Nc2cc(ccc2F)C1=O
InChIKey: BNQSWFPPPGAVQV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.74, ALogP 2.51, HBA 5, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(CO[C@@H]3CCCN3CCCOCCC(=O)N[C@@H](C(=O)C3N[C@H](C(=O)NCc4ccc(-c5scnc5C)cc4)C[C@H]3O)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: VJTIPIUHNKIRHV-AHEMVDSESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H23 cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1132.8
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KBHDRUAXGZBCDB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.6, ALogP 5.84, HBA 5, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1.Cl.Cl
InChIKey: IOUNSFVZBUBJJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 401.96, ALogP 4.69, HBA 5, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(F)cc3)O5)cc(C)cc2n1
InChIKey: XFWUHKXMZOVLSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 567, ALogP 6.4, HBA 9, HBD 1, PSA 104.69, QED 0.26
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)CC2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-WUBHUQEYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cc1OC
InChIKey: FVCIDAPPKZURNK-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.46, ALogP 4.33, HBA 5, HBD 3, PSA 105.34, QED 0.4
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BEGHAKMSOKSZMH-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 627.63, ALogP 0.93, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(C2CC2)n1)C(=O)NCc1ccccc1
InChIKey: VHPAZOVJJOZCLD-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.06, ALogP 4.59, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BQHNOSUNTGCFNQ-CMOCDZPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.64, ALogP 1.91, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCCC1)Oc1ccccc1
InChIKey: LSJIWXSORQCMQF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.4, ALogP 5.14, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(CC3CCC3)c(O)cc2O)cc1
InChIKey: BRJXCSVWOWDOAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.46, ALogP 4.63, HBA 6, HBD 2, PSA 75.47, QED 0.69
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC.N
InChIKey: RCRVTEZMCBPWGN-YWBCJBABSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 617.89, ALogP 9.68, HBA 4, HBD 4, PSA 116.09, QED 0.03
Compound (SMILES): CN/N=C/c1coc2ccc(OC)cc2c1=O
InChIKey: YBGCHNHODLJXPR-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 232.24, ALogP 1.35, HBA 5, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): O=C(Nc1cccc2ccccc12)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@H]1c1ccccc1
InChIKey: SGCCXLYLWHUZIR-AJGRPYLISA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 546.67, ALogP 8.38, HBA 2, HBD 2, PSA 58.2, QED 0.22
Compound (SMILES): O=C1Nc2cccc(O)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: SDUHFKYEVPUWDL-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 277.28, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)[C@@H]1CC2c3ccccc3NC2CN1)C(=O)NCc1ccccc1
InChIKey: RNVGQUCPIOCOLA-CIFBLZBGSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 497.04, ALogP 2.31, HBA 5, HBD 6, PSA 118.14, QED 0.13
Compound (SMILES): N#Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: DUUQWVXMKBMMKS-LJQANCHMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.87, ALogP 5.22, HBA 3, HBD 2, PSA 85.23, QED 0.53
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cnnc(N3CC4(CC4)CC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: UJSHVIYRHARFHW-VWLOTQADSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 420.56, ALogP 3.3, HBA 5, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCNC2=O
InChIKey: IYRYAWSBMYGFOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 319.75, ALogP 2.04, HBA 6, HBD 3, PSA 88.17, QED 0.75
Compound (SMILES): O=C(O)Cc1onc(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: HOJRQRYTTARUDP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.54, ALogP 6.79, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VFTACXMSOLUDDR-MLCQCVOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.62, ALogP 1.57, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)cc1F
InChIKey: VRIVDDNJQWMIRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 29040 nM (pChEMBL 4.539999961853027)
Descriptors: MW 352.17, ALogP 2.39, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: SQLPAOMIOOTHIQ-BIJRFUASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 724.79, ALogP -1.62, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CN(Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1)C(=O)CN.Cl
InChIKey: BAHWECYFKJZUEZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 1.31, HBA 6, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccco2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DHZBCLRVFPNENT-XXPVTVGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 0.98, HBA 7, HBD 3, PSA 147.05, QED 0.37
Compound (SMILES): CC(=O)c1c[nH]c2cc3cnccc3cc12
InChIKey: GTMXLVAVGBHUIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): CCNC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(O)c2)n1
InChIKey: HGWQMONRVJIYHC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP/Eg5 (unknown origin)
Measurement: IC50 = 32280 nM (pChEMBL 4.489999771118164)
Descriptors: MW 405.48, ALogP 3.22, HBA 4, HBD 5, PSA 102.07, QED 0.26
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc(N)cc3C)c3c(N)ncnc32)CC1
InChIKey: ILBVFDGBIMFQAO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 302.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.5, ALogP 2.61, HBA 7, HBD 2, PSA 115.95, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)s1
InChIKey: VZXGRCPQSSMCPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.43, ALogP 5, HBA 4, HBD 2, PSA 54.26, QED 0.53
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sc(F)cc3n12
InChIKey: XBZPXGYUZJIBRT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.42, ALogP 3.01, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: HIVNTSBODORYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LCXGTBTWPLARED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 172.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 583.72, ALogP 3.75, HBA 9, HBD 3, PSA 122.94, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CCC3)cc2)CC1
InChIKey: ZHRJIKCILCMAHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.42, ALogP 1.47, HBA 4, HBD 2, PSA 47.61, QED 0.81
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: NPRMKSXBLKNJPG-CONSDPRKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 579.79, ALogP 3.73, HBA 9, HBD 4, PSA 113.69, QED 0.11