lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCCN4CCOCC4)c3[nH]c2=O)ccc1C#N
InChIKey: BDNAALPRTZXITM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: BTZMBSYIWRQRBI-PUZFROQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 4067 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.65, ALogP 4.83, HBA 3, HBD 2, PSA 46.22, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVCLGZWMXRVFAG-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3676.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: HPDMZZRKXWZKHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.41, ALogP 6.16, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1
InChIKey: YVUMGRGBUXDTQI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to C-terminal-His6/N-terminal BAP-tagged unphosphorylated TrkA (unknown origin) (441 to 796 residues) by SPR analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.87, ALogP 3.52, HBA 6, HBD 3, PSA 128.92, QED 0.44
Compound (SMILES): COc1ccc(N(Cc2ccccc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: LXIKJZDRBXJBAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.65, ALogP 4.14, HBA 6, HBD 2, PSA 69.31, QED 0.3
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CCC1
InChIKey: XBJBLRKYBAQWRR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 434.88, ALogP 4.97, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIKey: LYDQCJJNPZBLSS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): COc1ncc(-c2ccc3c(c2)NC(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: AEWXDIJJSLVFGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.43, ALogP 3.03, HBA 6, HBD 2, PSA 106.62, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cc1
InChIKey: WYKHIWCVNQIOJE-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 2.16, HBA 6, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCCC3)cc2)cc1
InChIKey: UZKZXHGELYWRPO-CPNJWEJPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 344.44, ALogP 2.38, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: SPSRAFOXVSNAJA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 2.88, HBA 3, HBD 1, PSA 58.1, QED 0.75
Compound (SMILES): C[C@@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: SJEUBPPXBQTDKG-CYBMUJFWSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.91, ALogP 1.93, HBA 6, HBD 3, PSA 94.3, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCC5)nn34)cc2s1
InChIKey: RYHNTNMTTQVELV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase and human b5 reductase assessed as reduction in 7-Hydroxyquinoline production using 7-benzyloxyquinoline as substrate and NADPH incubated for 15 mins by fluorimetry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 540.68, ALogP 3.66, HBA 11, HBD 2, PSA 118.8, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XQMFLUIVLXDXEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4c(C)cccc4[nH]3)CC2)cc1
InChIKey: AWWFUJHGYZGUBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): CC1CCc2sc3nc(NCc4ccccc4)n4c(S)nnc4c3c2C1
InChIKey: GNLUOWXNFVZWKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat striatal adenosine A2A receptor using [3H]MXS-2 measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.53, ALogP 4.36, HBA 7, HBD 2, PSA 55.11, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GRMCSCYPDCPNRA-TZRRMPRUSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human CPB1 using AAFA as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 502.55, ALogP 3.44, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIKey: DKDBZWLDWKALIB-QQTULTPQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 528.39, ALogP 3.84, HBA 5, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: SNKUHRMTDUIGHD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.42, ALogP 1.97, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DRTISZFZZALDJX-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 3452.96
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCc3ccccc3C2)cc1O
InChIKey: BMNQOCMGOKAYAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 367.49, ALogP 4.59, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)cc1
InChIKey: RNDLPHMGJNBQHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.95, ALogP 4.89, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CN(C(=O)n1cnc(-c2ccc[n+]([O-])c2)c1)C1CCCCC1
InChIKey: DOWVMJFBDGWVML-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.36, ALogP 2.42, HBA 4, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4CC[C@H]3CN4C(=O)C3CC3)n2)cc1
InChIKey: SAGLPXYPTWXYKT-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 2782 nM (pChEMBL 5.559999942779541)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): Cc1cn(Cc2nc3cnc4ccc(Cl)cc4c3n2C2CN(C)CC2(F)F)nn1
InChIKey: DTYXHKYEGPKZBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat #PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: The compound dose response was prepared by diluting compound to a top concentration of 0.3 mM in 100% DMSO and serial diluted by half-log in DMSO to give an 11 point curve, 100× final assay concentration. Using Echo acoustic dispensing, 60 nL of compound was transferred to a low volume Corning 384-well assay plate. 3 μL of a working solution of substrate (200 nM LRRKtide, 2 mM ATP) prepared in assay buffer (50 mM HEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to the 60 nL compound assay plate. The kinase reaction was started with 3 μL of a working solution of LRRK2 enzyme at a concentration of 4 μg/m L. The final reaction concentrations were 100 nM LRRKtide, 1 mM ATP, 2 μg/mL LRRK2 enzyme and a compound dose response with a top dose of 3 μM. The reaction was allowed to progress at room temperature for 30 minutes and then stopped with the addition of 6 μL of detection buffer (20 mM Tris pH 7.6, 0.01% NP-40, 6 mM EDTA with 2 nM terbium labeled antiphospho-ERM). After an incubation of 1 hour at room temperature, the plate was read on an Envision with an excitation wavelength of 340 nm and a reading emission at both 520 nm and 495 nm. The ratio of the 520 nm and 495 nm emission was used to analyze the data. Inhibition of mutant G2019S LRRK2 (Invitrogen cat #PV4881) was measured in the exact same method. All final concentrations of substrate ATP and enzyme were the same.
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.85, ALogP 3.31, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(C(F)F)S1
InChIKey: DHESWQSXKSVRPU-RZAIGCCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of C-terminal His6-tagged human BACE1 expressed in mammalian expression system preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.86, ALogP 3.77, HBA 6, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc2c1nnn2CC1CC1
InChIKey: ZLNSGYSEJVMKQS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1ccccc1
InChIKey: DOQSCHLSVSXYAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 302.31, ALogP 1.37, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: VAYJCVQRMIULEM-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.62, ALogP 3.57, HBA 6, HBD 2, PSA 104.54, QED 0.46
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIKey: NGWJRTFPANCVSF-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.4, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)N[C@@H]4CCN(C#N)C4)cnn3c2)cn1
InChIKey: JQSPDRKSPNCYJM-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCCCC1)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OUQCUNMLUOHMCL-BEXZXKHESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1973.94
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YEBIYCGYRMYEKZ-BQSKLCPMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M/C797S mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 663.94, ALogP 9.91, HBA 6, HBD 0, PSA 87.9, QED 0.08
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIKey: MOERFPPVXQXYQZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.62, ALogP 4.71, HBA 7, HBD 3, PSA 133.21, QED 0.28
Compound (SMILES): CC(C)(C)CNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: XTJVPAIZQKWZNS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.77
Compound (SMILES): CC(=O)CC(=O)c1c(O)c2c(=O)oc3c4ccccc4ccc3c2oc1=O
InChIKey: RTMZBHJFABMLAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.31, ALogP 2.92, HBA 7, HBD 1, PSA 114.79, QED 0.26
Compound (SMILES): COc1cccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: AXOSOGASBYFXPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 369.43, ALogP 0.5, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: RGJMOGCHCNBDFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from recombinant human S1PR3 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.78, ALogP 7.36, HBA 6, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1
InChIKey: CBWFQPMXOMDMKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.41, ALogP 2.23, HBA 5, HBD 1, PSA 61.46, QED 0.89
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2F)C3)n(C)c1=O
InChIKey: SNMAKRVKIOMYCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 357.39, ALogP 0.63, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(N)=O)cc3OCCO)nc2N1C1CCCC1
InChIKey: RNCCSJOQZGLCIQ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 454.53, ALogP 2.19, HBA 8, HBD 3, PSA 133.91, QED 0.55
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: ZBSQPLKGTYVAIB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 623.68, ALogP 5.71, HBA 7, HBD 2, PSA 91.79, QED 0.19
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: ODIUNTQOXRXOIV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.65, ALogP 4.15, HBA 10, HBD 2, PSA 109.57, QED 0.31
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C(\O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: AQEGWQCIVFGGMQ-XFXZXTDPSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.29, ALogP 1.67, HBA 7, HBD 3, PSA 147.93, QED 0.19
Compound (SMILES): Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: RFSNQXYCUJDZMH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 444.46, ALogP 4.22, HBA 5, HBD 1, PSA 80.64, QED 0.5
Compound (SMILES): COc1ccc(F)c(Cl)c1C(C)Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N
InChIKey: HRJDJMXORQIFDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.93, ALogP 4.39, HBA 7, HBD 2, PSA 87.22, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JKADCOFFVJKEBZ-GIHRPWDCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 732.93, ALogP 2.3, HBA 8, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): NCCS(N)(=O)=O
InChIKey: MVQXBXLDXSQURK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 124.17, ALogP -1.77, HBA 3, HBD 2, PSA 86.18, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VMNQFFNHDUPFDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 580.75, ALogP 5.85, HBA 4, HBD 4, PSA 111.69, QED 0.29
Compound (SMILES): COC(=O)N[C@@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1
InChIKey: OJOFPACAVIFSJY-BTSKBWHGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 811.94, ALogP 7.72, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1OCCO[C@H]1c1ccccc1
InChIKey: FIDRRYSVIRIHOV-UXHICEINSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: AGEDGGVTAIPZHG-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 283.28, ALogP 2.49, HBA 5, HBD 0, PSA 61.44, QED 0.69
Compound (SMILES): CC(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: MYONEJYVJVQVAF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 348.83, ALogP 5.38, HBA 3, HBD 1, PSA 37.53, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIKey: UINKSSUVEIBXIV-PNIVXLCQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 849.93, ALogP 4.15, HBA 12, HBD 5, PSA 243.35, QED 0.04
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: PNPKBIAKCJFKKO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 420.86, ALogP 4.58, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: VUDVJHSDJGLCGJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.37, ALogP 2.83, HBA 5, HBD 2, PSA 89.53, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
InChIKey: FAVCENYTDKBYHL-WILYYBRRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 951, ALogP 6.41, HBA 12, HBD 4, PSA 223.31, QED 0.09
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ncc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LYPDEIQDNUKHGB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.35, ALogP 3.87, HBA 6, HBD 2, PSA 93.97, QED 0.58
Compound (SMILES): CC(=O)N1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)C1
InChIKey: ZTDIVGGUCXGNOZ-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.43, ALogP 1.61, HBA 7, HBD 1, PSA 117.5, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5c(F)cccc5[nH]4)cn3)CC2)CC1
InChIKey: LVXCTBHTIRUVQQ-SAABIXHNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 4.78, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: REMWDXIRFCSNPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated histone H4 peptide binding to BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) after 60 mins by Alphascreen method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.51, ALogP 4.87, HBA 7, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): Nc1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1
InChIKey: GCAYYRXCGXGIQF-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate by MAO-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 4.21, HBA 3, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): O=c1cc(Nc2ccc(-c3cccc(O)c3)cc2)[nH]c(=O)n1O
InChIKey: PQERXFZNWACUBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.3, ALogP 1.89, HBA 6, HBD 4, PSA 107.35, QED 0.55
Compound (SMILES): COc1ccc(CCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: HLFXMJFGYOOILI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3n3cccc3C(N)=N4)c2)nc1
InChIKey: CDGLGEQWLCPBHO-DENIHFKCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.42, ALogP 2.33, HBA 7, HBD 2, PSA 118.32, QED 0.68
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: DJMIEPKZTXXUDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 3.31, HBA 3, HBD 1, PSA 48.57, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1
InChIKey: LFYGESSJPKYEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.84, ALogP 2.7, HBA 7, HBD 4, PSA 151.99, QED 0.48
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIKey: CPLSKGIHIAOIET-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 148.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.4, ALogP 2.49, HBA 6, HBD 3, PSA 108.73, QED 0.38
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2n1
InChIKey: GCMWMSDPCBKWHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.37, ALogP 3.58, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O=C(C1CCCCC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: FDUHADIZUWTWAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.53, ALogP 4.02, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2
InChIKey: WTZMCUOBQPTERK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 20 mins in presence of [gamma33P]ATP by filter binding method
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 359.19
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: YNHFHINMEVHGQM-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.96, ALogP 3.91, HBA 6, HBD 1, PSA 97.19, QED 0.41
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIKey: FLNNBUNPCWDUJJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.55, ALogP 4.51, HBA 8, HBD 1, PSA 98.7, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCOC(=O)C(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: KYHRQHJQIHEPGS-DMTNHVFBSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 732.78, ALogP 3.24, HBA 12, HBD 5, PSA 240.11, QED 0.03
Compound (SMILES): CC(C)[C@H](Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccn1
InChIKey: JYOISKDEKFTAQG-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) expressed in mouse NIH/3T3 cells overexpressing wild type FGFR3-TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
Measurement: IC50 = 26.66 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.63, ALogP 3.76, HBA 8, HBD 3, PSA 110.76, QED 0.32
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WEUXRDYAXRZXBQ-ZVHZXABRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.54, ALogP 1.25, HBA 9, HBD 3, PSA 161.59, QED 0.36
Compound (SMILES): Cn1cc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)c2ncccc21
InChIKey: CUVSUWQNNNDWQI-HHHXNRCGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.02, ALogP 5.06, HBA 6, HBD 1, PSA 97.19, QED 0.3
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCOCC5)c4n3)nnc21
InChIKey: IVHFBERBIURXGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.47, ALogP 2.76, HBA 9, HBD 1, PSA 89.7, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: XYNYMXQRUAZXOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.54, HBA 6, HBD 2, PSA 106.08, QED 0.51
Compound (SMILES): Cc1cnc(N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)c(-c2nc(C)no2)c1
InChIKey: GAFFUWMMWKYJFF-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.49, ALogP 2.61, HBA 7, HBD 2, PSA 87.31, QED 0.85
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN5CCCN(Cc6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)CC5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: QJZHLMGBXYZRGM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1207.31
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: UOUWRLIIMOCVBC-DWACAAAGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.56, ALogP 3.97, HBA 6, HBD 3, PSA 103.37, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1Cl
InChIKey: ZOPMVRIFKBQRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.85, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIKey: QQMPDLYQWNTWCK-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.02, ALogP 4.61, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1
InChIKey: CJNDFNMWIFMBRO-YSSMVSIISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 915.02, ALogP 6.51, HBA 12, HBD 4, PSA 223.31, QED 0.09
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIKey: XEBAVJCPTDOUIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 623.65, ALogP 1.68, HBA 12, HBD 2, PSA 172.24, QED 0.28
Compound (SMILES): C=CC(=O)NCCNc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: FVQUOEZXDHJLST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 492.53, ALogP 4.16, HBA 6, HBD 4, PSA 122.03, QED 0.26
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCCCCN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: NCTAAWICZPBLJA-PCLULWIESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.66, ALogP 2.5, HBA 7, HBD 5, PSA 129.83, QED 0.25
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2n[nH]c3ccccc23)C1
InChIKey: NPDSZJZAJHCGKC-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.28, ALogP 0.85, HBA 4, HBD 2, PSA 84.81, QED 0.78