lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: ZJIQGKPSGKBZSY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.24, ALogP 4.04, HBA 4, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: PQHSBQMZINJNST-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.5, ALogP 3.49, HBA 5, HBD 2, PSA 89.15, QED 0.62
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCNC[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BJTGZSFEVXSXIQ-PMACEKPBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: HGXNTALRSOUHRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: BPFZDFKCMUCPDD-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 655.8, ALogP 3.03, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C1=O
InChIKey: MVICWJOQCVNZTD-FQEVSTJZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 595.12, ALogP 5.33, HBA 4, HBD 2, PSA 101.64, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: AQSGFRMWBTUZLX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.3, ALogP 3.99, HBA 6, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)c(Cl)c3)sc12
InChIKey: NPJLPWQSNHXMCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.27, ALogP 4.84, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C[C@H]2C1
InChIKey: QLXICLHYFGIBEN-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.53, ALogP 6.23, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIKey: UPPQYLFEWDDIPC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.32, ALogP 5.61, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(OCc3ccccc3)ccc12
InChIKey: NYJMTSCGSQKTJV-VLGTXWHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]-PDBu from PKCalpha C1A domain in CD-1 mouse brain cytosol
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 644.81, ALogP 7.07, HBA 8, HBD 1, PSA 100.52, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2(F)F)cc1
InChIKey: OSHNOHHOVPSUNZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 592.65, ALogP 5.72, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: XPAAFEOCXYBIQI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.36, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CC(C)(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: BQIKWOZAYZMKOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.22, ALogP 2.02, HBA 8, HBD 4, PSA 163.2, QED 0.47
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCc1ccccn1
InChIKey: DKCRYDVGUXVEGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.37, ALogP 2.48, HBA 6, HBD 1, PSA 67.98, QED 0.58
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4Cc5ccccc5C4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: NHYKZVRHOUYRBI-ZFHGCVPZSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 563.8, ALogP 1.93, HBA 10, HBD 4, PSA 180.36, QED 0.24
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1
InChIKey: DZIKEAYWMNRODM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.5, ALogP 5.72, HBA 5, HBD 1, PSA 69.68, QED 0.41
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)O
InChIKey: VEXPFUXVCVZRLI-VMPITWQZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat RBE4 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 212.21, ALogP 2.16, HBA 2, HBD 2, PSA 76.88, QED 0.59
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: IGMKDRQENSHJMO-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.49, ALogP 3.97, HBA 5, HBD 1, PSA 86.09, QED 0.63
Compound (SMILES): Cc1cccc(Cn2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3c2C)c1
InChIKey: NOKNSNBXUZHFKO-KDURUIRLSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.47, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC(=O)N(C)CC2)[nH]1
InChIKey: ASZVTDQFKPAJLA-YADHBBJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.66, ALogP 3.47, HBA 5, HBD 2, PSA 98.4, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)CO)[C@@]2(C)C3)cc1
InChIKey: TVXPHENRMXIYLT-VVFCHSPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.62, ALogP 3.63, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): Cc1ccccc1[C@@H](C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: XPUSNRBLLFRRFV-RTWAWAEBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.62, ALogP 5.28, HBA 5, HBD 2, PSA 91.76, QED 0.53
Compound (SMILES): Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: PZHPKJUFRLHDEU-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 5628 nM (pChEMBL 5.25)
Descriptors: MW 280.37, ALogP 3.09, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CCCC[C@](C)(CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Nc1nc(N)nc2cc(F)cnc12
InChIKey: DOVXNXNVCKYKQN-KEPNOQKGSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.47, ALogP 0.02, HBA 11, HBD 6, PSA 193.17, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(Sc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: ZLRCJVHOCRMDSF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.75, ALogP 4.95, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)C(C)C1
InChIKey: OIZGGNJJLMUGKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(C2CC2)cc1
InChIKey: SGATUEIQPFMYMA-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WZEOUDCZNWYPNQ-BNVVKXJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human A3AR assessed as inhibitor constant
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 452.47, ALogP -0.29, HBA 10, HBD 5, PSA 154.65, QED 0.33
Compound (SMILES): N#Cc1cccc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)c1
InChIKey: UIYFTYMJFKVWKV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Binding affinity to human MetAP1 expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 347.4, ALogP 3.59, HBA 5, HBD 1, PSA 77.22, QED 0.77
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VZZQWPNMECGJBM-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.51, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNC(=O)C5CCCC5)C4)snc3c2)ccc1N
InChIKey: ULPGCTDHFKWGTK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.62, ALogP 4.47, HBA 7, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: CASGKNKGRHYUAE-ZWKOTPCHSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.95, ALogP 1.97, HBA 7, HBD 2, PSA 92.53, QED 0.74
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(CC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: QDWCDIFSKLFQBG-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 553.75, ALogP 4.3, HBA 5, HBD 0, PSA 87.65, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: GFYCKNKAOMHFQF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA kinase domain by HTRF KinEASE biochemical assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 452.92, ALogP 5.85, HBA 5, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccccc3)CC2)c1
InChIKey: KYBJZXMGLXKKJC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.7, ALogP 4.93, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/C2(c3ccc(-c4ccc5cccc(F)c5c4)[nH]c3=O)CC2)O1
InChIKey: JPBZJGGRNXCFLE-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.37, ALogP 3.52, HBA 4, HBD 2, PSA 88.26, QED 0.67
Compound (SMILES): COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: AISRLYRAHHLNDP-TWLDFKIOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 737.62, ALogP 9.77, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIKey: GDSSVNNRCKMPPZ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.44, ALogP 2.3, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): COc1ccc(C2(c3cc(-c4sc(C)nc4C)n[nH]3)CC2)cc1
InChIKey: ONGUVGXZNLWDHM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.44, ALogP 4.24, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: ICFCLKXLAFXQOP-VXGBXAGGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.44, ALogP 2.13, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCC5CCCC5)c(OCC5CCCC5)cc34)c(F)c2)no1
InChIKey: DFCPAMTUYGMRMB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 616.73, ALogP 9.23, HBA 7, HBD 2, PSA 107.74, QED 0.18
Compound (SMILES): CCC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: SUMSKPRJAMVJTC-WMOIWWGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 771.92, ALogP 5.65, HBA 8, HBD 4, PSA 174.54, QED 0.15
Compound (SMILES): Cc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O
InChIKey: WTMCBNSQHSEPQG-UVTDQMKNSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.31, ALogP 2.88, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): O=c1[nH]cc(-c2ccc(O)cc2Cl)c2nccn12
InChIKey: OGWRTATWUMRNGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.67, ALogP 2.05, HBA 4, HBD 2, PSA 70.39, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5[nH]c(Cc6ccccc6)nc5c4)c23)c1
InChIKey: FTYPOENSOIEBPX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 485.55, ALogP 5.96, HBA 5, HBD 4, PSA 111.38, QED 0.21
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(NCCc2ccccc2)n1
InChIKey: WXBKURQXWXJLIF-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 381.48, ALogP 2.11, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): Cn1nc(-c2ccc(OCCCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIKey: YSLSSCOTQRLGCR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.46, ALogP 2.91, HBA 7, HBD 2, PSA 90.88, QED 0.64
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc(-c2nc([C@@H]3CCCN(C(=O)C4(C)COC4)C3)n3ccnc(N)c23)c(F)c1
InChIKey: KSUBLDOJWQPMQR-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.6, ALogP 3.82, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): COc1ccc(COc2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc1
InChIKey: ROFWZDAKGNHQRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.46, ALogP 3.04, HBA 7, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CC1
InChIKey: MURIRFXEUDEBFU-BOPFTXTBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.51, ALogP 3.59, HBA 9, HBD 1, PSA 119.95, QED 0.63
Compound (SMILES): N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: YOQNKQZUYYPRKE-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.75, ALogP 5.29, HBA 5, HBD 2, PSA 78.4, QED 0.26
Compound (SMILES): COCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WGBZNMAPVUOBQQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP -0.71, HBA 8, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN(C)CCNc1cc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1
InChIKey: TXVXRKMYWIBEFX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.5, ALogP 3.26, HBA 7, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)CSCC(=O)N1
InChIKey: OFRPNJLPOLDVST-SHCDZEBCSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 4294.01
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCO2
InChIKey: LPRSLQSOVPNTKW-CLAROIROSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.45, ALogP 2.11, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NNC(=O)COc1ccc(Cl)cc1
InChIKey: GWSYBBGTWLBKIV-KRXBUXKQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 362.77, ALogP 1.99, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(N)(=O)=O)C3)cc2)nc2ccsc12
InChIKey: LFOHHWYSEIPYJS-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 575.72, ALogP 5.14, HBA 9, HBD 3, PSA 146.26, QED 0.24
Compound (SMILES): c1coc(-c2nc3c(NCCc4cccs4)ccnc3n2C2CCCC2)c1
InChIKey: HJFMZCWKCPQKDM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.5, ALogP 5.52, HBA 6, HBD 1, PSA 55.88, QED 0.48
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C
InChIKey: HVIRWZASCPFCPM-JCADPENRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 407.51, ALogP 6.94, HBA 1, HBD 2, PSA 53.09, QED 0.27
Compound (SMILES): Nc1nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: QNFVXICXLFWABV-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)c(F)cc2ncn1Cc1ccccc1
InChIKey: PMWTWOCVSGDCEJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 320.33, ALogP 2.97, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): OC1COC1
InChIKey: QMLWSAXEQSBAAQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 74.08, ALogP -0.62, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CCCCC[C@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: MHBUPGJCNKURFV-SNVBAGLBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.36, ALogP 1.96, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccccc1F
InChIKey: PZPFRXJAWNHUKT-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CC1([N+](=O)[O-])C(=O)c2ccccc2OC1c1ccccc1[N+](=O)[O-]
InChIKey: DZUZGJVXSFRVFF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.28, ALogP 2.95, HBA 6, HBD 0, PSA 112.58, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2nc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1
InChIKey: KMOBQUDXHRJDQW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.96, ALogP 4.11, HBA 8, HBD 2, PSA 111.55, QED 0.39
Compound (SMILES): COc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: HCDLOGVBWGBCBC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.47, ALogP 5.97, HBA 6, HBD 1, PSA 107.49, QED 0.24
Compound (SMILES): Cc1ccc(C#N)cc1OC[C@@H](N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: DKZBBFJSSCVJCG-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.34, ALogP 3.25, HBA 5, HBD 2, PSA 105.21, QED 0.67
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](NS(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Br)cc23)C1
InChIKey: XDODCRIDVWWDJP-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 BH10 reverse transcriptase using D38/[32P]25PGA as template-primer incubated for 5 mins in presence of DTT followed by dTTP addition and measured after 15 to 30 sec by nucleotide incorporation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.39, ALogP 1.25, HBA 5, HBD 3, PSA 142.43, QED 0.56
Compound (SMILES): FC(F)(F)Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: JSWKVMGDOWLBIK-FMCGGJTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.37, ALogP 4.28, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: SSGHLPQROSHDID-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.36, ALogP 5.47, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCc4ccc(N)cc4)cc2)CCC3)cc2sccc21
InChIKey: GBTWDIPWABHVTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.67, ALogP 6.61, HBA 6, HBD 2, PSA 72.52, QED 0.24
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
InChIKey: XCGYXEVLQIIEJH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCOR peptide binding to BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells preincubated for 30 mins followed by BCOR ULight peptide addition and measured after 240 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.04, ALogP 2.16, HBA 10, HBD 2, PSA 130.92, QED 0.43
Compound (SMILES): CCNC(=O)Oc1ccc(CN(C)CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIKey: WLEHPSKRQDHDON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.61, ALogP 5.83, HBA 7, HBD 2, PSA 101.24, QED 0.18
Compound (SMILES): O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1
InChIKey: VGYXWENTJOMFCZ-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 3.04, HBA 7, HBD 0, PSA 100.01, QED 0.52
Compound (SMILES): O=C(c1cncn1Cc1ccccc1)N1CCN(C2CC2)c2ccccc21
InChIKey: VQRVPZVSEBCKMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 358.45, ALogP 3.56, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: NQZLHQZQDGMAES-LHWLRNQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2829.33
Compound (SMILES): CC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: YITGBBSEPQMBHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.57, ALogP 2.46, HBA 8, HBD 0, PSA 107.26, QED 0.58
Compound (SMILES): O=CN(O)CCN1C(=O)Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: WFABMWSHFNNBQT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.48, ALogP 1.66, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccccc2)c1=O
InChIKey: WAJMNPGYTYIUHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.49, ALogP 2.86, HBA 9, HBD 2, PSA 137.21, QED 0.39
Compound (SMILES): COc1cc(OC)cc(Sc2c[nH]c3c(Cl)c(Cl)ccc23)c1
InChIKey: GWAQPDJRYQIHIS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.26, ALogP 5.64, HBA 3, HBD 1, PSA 34.25, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cc(F)cc(OC)c3)ccc12
InChIKey: QUCMGEOEQPYCJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 431.43, ALogP 4.15, HBA 5, HBD 3, PSA 109, QED 0.4
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1cccc(Br)c1
InChIKey: ONLDYVSTIWZOLP-AYCKEJKLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.93, ALogP 4.61, HBA 5, HBD 2, PSA 108.29, QED 0.34
Compound (SMILES): CCCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: REZHPABEAHJLNS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.53, ALogP 3.06, HBA 8, HBD 3, PSA 117.04, QED 0.51
Compound (SMILES): Nc1cc([C@H](CCCN2CCC(c3ccccc3)CC2)c2ccccc2)c2nn[nH]c2n1
InChIKey: YJFLOKSEQLPJRQ-JOCHJYFZSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.57, ALogP 4.73, HBA 5, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): Nc1nccc2cc(CNC(=O)Cn3cnc(C(=O)NC4CCCCC4)n3)ccc12
InChIKey: KPJXSPFKPRKQKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.48, ALogP 1.79, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)ncc1Cl
InChIKey: YWKHYOGNLAAFGK-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) assessed as reduction in RNA polymerase2 phosphorylation at serine 2 residue by cell based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.88, ALogP 4.18, HBA 4, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): Cc1nc(N)nc(N2CC3(CC3)C[C@H]2c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: XVUWKIVVMMGMAG-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.51, ALogP 3.81, HBA 8, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N/c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NAQQZPQMAFYASR-SADOOTFCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.96, ALogP 7.09, HBA 5, HBD 2, PSA 91.12, QED 0.2
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: NENCLZFGVOJETJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.45, ALogP 5.56, HBA 4, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): COC(=O)C(Cc1ccccc1)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: BGSBXZRWMFJNHP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.99, ALogP 4.83, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1Cc2ccc(CNCCO)cc2C1=O
InChIKey: FJOSVXCIFHQRMN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 9378 nM (pChEMBL 5.03000020980835)
Descriptors: MW 372.47, ALogP 3.9, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AXQWPNMAWSOQDV-ARBBTTOVSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 2305.65