lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XZJYBMADQLZNRL-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.51, ALogP 2.54, HBA 9, HBD 2, PSA 121.91, QED 0.33
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccoc4)c3c2)c1
InChIKey: XEIKXPFGCOVPNV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.3, ALogP 4.69, HBA 2, HBD 1, PSA 41.82, QED 0.6
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: BTJHNHKMMJBRLF-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.44, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccccc2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: AVSCEEFNRNVFFC-BVDVTYOLSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.68, ALogP 0.39, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCN(C)C2=O
InChIKey: NALFTJSGERVZGL-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.81, ALogP 2.77, HBA 6, HBD 2, PSA 79.38, QED 0.83
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-c3ncon3)c2)c1
InChIKey: FASRRZAOIXPOCE-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.56, ALogP 5.32, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): CN1CC=C(c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)CC1
InChIKey: YXWUOTFKHVEFBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.46, ALogP 4.3, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@H]2CC[C@@H](C1)[C@@H]2N
InChIKey: GJMVLMAOGOJJAE-FVCICTRLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.49, ALogP 2.96, HBA 8, HBD 3, PSA 135.94, QED 0.51
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIKey: ZNRRBKKNBIYMJF-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 280.29, ALogP 1.36, HBA 7, HBD 1, PSA 102.64, QED 0.77
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: TYCXSDYUDCPBTN-NXWNEQKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 591.74, ALogP 0.71, HBA 7, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: LSBQCXQHKKHKPG-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 406.39, ALogP 2.5, HBA 6, HBD 2, PSA 110.8, QED 0.33
Compound (SMILES): Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: WZDIHBZICYUXOM-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.51, ALogP 7.68, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): CC(C)Oc1cc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccc(C(F)F)n1
InChIKey: FFIWIGCUDVOVKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.47, ALogP 4.53, HBA 6, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCC4CN(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)N=N4)c4ncnc(N)c34)cc2)no1
InChIKey: LVPQPNLLAWYWCR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 857.98, ALogP 6.4, HBA 14, HBD 5, PSA 247.43, QED 0.06
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccoc1)NC(=O)C2=C(C)C
InChIKey: RCGOKZJNEVGPIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.48, ALogP 4.5, HBA 5, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): O=C(O)Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZVIGFZOEHXQFAO-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 463.49, ALogP 7.22, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: FWMROERRPLJSIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.01, ALogP 4.81, HBA 6, HBD 1, PSA 103.6, QED 0.21
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NC3CCOCC3)c2)n1
InChIKey: MNKZDJDBWRVDBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 21.07 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.91, ALogP 3.24, HBA 8, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: JDKKQJIZYUQXMT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 512.7, ALogP 3.95, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: GHCUKBJWQNQOFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.29, ALogP 4.34, HBA 8, HBD 2, PSA 127.37, QED 0.24
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cnc3C(C)(C)O)C2)c2nc(C)c(C)nc21
InChIKey: VJZGJJHEEQMXDH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 489.58, ALogP 3.02, HBA 9, HBD 3, PSA 135.32, QED 0.4
Compound (SMILES): COc1ccc(CCn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: NIPGVQOBZGZIRG-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 4.34, HBA 5, HBD 2, PSA 67.51, QED 0.69
Compound (SMILES): O=C(O)c1cc(F)ccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: SQBLSUWMJNVDPR-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 341.77, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(N(C)C)cc2)NC1=O
InChIKey: GCGSLUHPRFVNGO-XTGJAHIBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.89, ALogP 4.99, HBA 5, HBD 4, PSA 119.64, QED 0.19
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc[nH]1
InChIKey: GYNYHGLQLHVHJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.43, ALogP 3.05, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl
InChIKey: NTQPRISGGNKPKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.33, ALogP 4.27, HBA 6, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@@H]1CN
InChIKey: JDGZRTHGAFEKRT-QLWXXVCSSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: ABRIFKZZQAYJES-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 563.61, ALogP 0.53, HBA 8, HBD 6, PSA 208.23, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccccc3)C[C@@H]21
InChIKey: WSVWWSLUPXQXHY-UHBFJLORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.5, ALogP 0.76, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)c(F)c2)n1
InChIKey: JZORFWRZZRNPER-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPEHCOVNPJPXQT-YXDXVGDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 592.74, ALogP 6.05, HBA 6, HBD 2, PSA 80.26, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: QRJCYDQKIHFVQC-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 = 308.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 600.6, ALogP 1.58, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC)cc3)nc3ccccc3c2[nH]1
InChIKey: FXGQGAORSWRBFP-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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 523.77, ALogP 8.84, HBA 4, HBD 3, PSA 65.63, QED 0.11
Compound (SMILES): COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1
InChIKey: COQCIWLOVFZURQ-DHIUTWEWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-arachidonoyl[14-C]-ethanolamine as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.52, ALogP 3.1, HBA 7, HBD 0, PSA 89.79, QED 0.54
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(F)c1
InChIKey: OKBMPHGOGUDZCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 343.12, ALogP 3.69, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RJBLHAMXODQZMM-YDPTYEFTSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 754.91, ALogP 2.75, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): N=C(Nc1ccc2c(c1)CNCC2)c1cccs1
InChIKey: YAUBARALXQKENX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human Endothelial cells eNOS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.83, HBA 3, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): c1nc(N2CCCC2C2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: MHAKTOYFKQNDKX-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 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 447.58, ALogP 3.85, HBA 6, HBD 1, PSA 66.51, QED 0.64
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCC(=O)O)cc3)nc3ccccc3c2[nH]1
InChIKey: ZXYKWVISFGDTRJ-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 538.74, ALogP 9.1, HBA 4, HBD 3, PSA 90.9, QED 0.1
Compound (SMILES): CCCC(CCC)c1nc2c(Oc3ccccc3)nc3ccccc3c2[nH]1
InChIKey: HJRYSHKBWWEXLB-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.47, ALogP 6.59, HBA 3, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccc2)n1)c1nccs1
InChIKey: MCMAMVFLTAFBCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.54, ALogP 3.67, HBA 9, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccc(O)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: IOOLBHAMVOZBEG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.47, ALogP 1.35, HBA 8, HBD 1, PSA 83.2, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccccc34)CCCCC2)cc1
InChIKey: ZBWLYNZCSPPPLW-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 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.54, ALogP 4.36, HBA 3, HBD 4, PSA 95.25, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCOCC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LBZGKECCBYGEHP-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 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 710.86, ALogP 3.33, HBA 11, HBD 2, PSA 143.69, QED 0.21
Compound (SMILES): CNC(=O)Oc1cc2c(cc1F)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: BPAKBBJBLXVUPC-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by HotSpot assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2cc(Cl)ccc21
InChIKey: YBFGDRVCYGBRMC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.25, ALogP 4.28, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: VQQRUWOWUGNUSR-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 553.75, ALogP 8.59, HBA 5, HBD 3, PSA 91.93, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccco2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CPFGWSILNWTAEQ-VKAKSYSVSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.64, ALogP -0.01, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: MJXIXQYIMFYSNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.92, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: RBVOLVRZLYKTAA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.51, ALogP 5.26, HBA 5, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): COc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIKey: XMCUMWPAQOSMGV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.47, ALogP 2.69, HBA 8, HBD 2, PSA 100.63, QED 0.68
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: LVYZBDLUUNXTHZ-MRXNPFEDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 530.57, ALogP 4.71, HBA 11, HBD 1, PSA 130.47, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VPDNRKHEKKMOBV-UDVPIEQESA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1998.21
Compound (SMILES): CC1(c2ccccc2)CCc2cncc(-c3ccc(C(F)(F)F)cc3F)c21
InChIKey: GWBPQYFAEYFDLO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 371.38, ALogP 6.16, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccc(OCc3ccccc3)cc2)c(Cl)cc1Cl
InChIKey: APKRUFZWCXUXRY-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.34, ALogP 4.41, HBA 6, HBD 1, PSA 108.05, QED 0.31
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(Cl)cc4)cc3c2)cs1
InChIKey: KXFGPRMBAWXWAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.86, ALogP 5.9, HBA 3, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCNCC3)c(n1)N2
InChIKey: SKHIHHSSPXZOHA-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.46, ALogP 1.93, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1CC12CC3CC(CC(C3)C1)C2
InChIKey: TZAYRALGHBBCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.89, ALogP 5.59, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): C=CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1
InChIKey: HGTOYVIQASPNAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.39, ALogP 2.11, HBA 5, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): Cc1cccc(OC(F)(F)C(=O)N[C@H]2CCNC[C@@H]2C)c1
InChIKey: NYKUYPQRUATFLJ-AAEUAGOBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 298.33, ALogP 2.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUPQECCZXKLCPT-CHQNGUEUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 630.19, ALogP 4.01, HBA 4, HBD 5, PSA 132.19, QED 0.13
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)cc1
InChIKey: QSHVZAGPZCYJAM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: UNICQUXWGGDNLF-WIOPSUGQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CCCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: FGXQPGLJMDLYGF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 257.33, ALogP 3.48, HBA 2, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): Cc1cc(-c2nccn2CC2CCCOC2)cn(C)c1=O
InChIKey: SFARQUCQISUZAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.36, ALogP 1.98, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HWBJMURCMNTDLJ-ZNZOAAGHSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2138.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc(F)cc1
InChIKey: XCMYPBCLHMXJGZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.53, ALogP 3.39, HBA 7, HBD 1, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: ICQVZAZNGKWAAN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 436.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.56, ALogP 5.17, HBA 7, HBD 2, PSA 112.25, QED 0.24
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: RYCTYVZOVFRZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.42, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2nc(C)ncc2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: CESBTLBDOMTXNR-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 483.33
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1
InChIKey: FOOBTRPSYPGQSN-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)s2)cc1
InChIKey: BPLVBRPOOZNKHW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.66, ALogP 5.7, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VLSUJPZNHYSAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.03, ALogP 2.88, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: HDZDBBPCPFBOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 572.49, ALogP 3.57, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2ccc(O)cc2s1
InChIKey: LDHPSIYEMKBZIA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of GFP/RFP-fused tau oligomerization in human SH-SY5Y cells incubated for 2 hrs by FRET assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 298.37, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cn3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: KMZQOCKVNKMEPN-OFSOJUDTSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCOCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: WYBWXUOSLGZOEG-DEOSSOPVSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.55, ALogP 3.23, HBA 5, HBD 1, PSA 48.83, QED 0.84
Compound (SMILES): CS(=O)(=O)C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IBYFODJPVIGQDW-FCHUYYIVSA-N
Target: Chitinase-3-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15782
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L2 expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.48, ALogP 3.71, HBA 6, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccn1Cc1ccc(F)cc1
InChIKey: IPNYVNZECJJLDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 4.37, HBA 2, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAQVSVNFPHRENM-LTWDMPRUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 3503.87
Compound (SMILES): NC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1
InChIKey: IFBYXIJVNATMHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.96, ALogP 3.12, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): O=C1Nc2cccc(NC3CCOCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: URKFGKBSAOZHMG-GDNBJRDFSA-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 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.42, ALogP 3.65, HBA 4, HBD 3, PSA 79.04, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccco1
InChIKey: CUWLEXFXKIGFNM-GXKYMGBSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 expressed in baculovirus infected insect cell using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.54, ALogP 4.46, HBA 5, HBD 5, PSA 136.46, QED 0.23
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc3ccccc3o1)NC2(C)C
InChIKey: UATABFBBEPCQQE-IIDMSEBBSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.4, ALogP 4.83, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: RSUIEUWUPPVSIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: PTAIEFODBOPPQN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 5734 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.35, ALogP 2.18, HBA 4, HBD 3, PSA 87.12, QED 0.51
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)cc1OC
InChIKey: FAYNMSGELVYJGD-WVKUQPHVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 651.17, ALogP 7.27, HBA 9, HBD 2, PSA 110.73, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCS(=O)(=O)O
InChIKey: MOQSGUOBKDNQHO-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.3, ALogP 1.95, HBA 4, HBD 4, PSA 124.6, QED 0.5
Compound (SMILES): COc1cc(SC(F)F)c(OC)cc1CCN.Cl
InChIKey: YSVOKVXGNSOLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 263.31, ALogP 2.52, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): NC1CCCC2(CCCCC2)CC1
InChIKey: ANKSNCOWZMOMMH-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 181.32, ALogP 3.23, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: PZKGSVYNVAEKGQ-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 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.59, ALogP 6.46, HBA 7, HBD 2, PSA 103.59, QED 0.22
Compound (SMILES): CCCCC(CCCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: RQTZMKDLVJQOEB-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 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.44, ALogP 7.92, HBA 3, HBD 2, PSA 53.6, QED 0.22
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cccc3=O)C2)c2nc(C)c(C)nc21
InChIKey: QZKCNMPFOPTCFJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.76, HBA 8, HBD 2, PSA 119.27, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: FYNVHUPHQZPMHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.45, ALogP 5.4, HBA 3, HBD 1, PSA 48.14, QED 0.68