lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCCCC2)c1
InChIKey: DSZPHFRVHMOPEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 286.38, ALogP 3.65, HBA 4, HBD 1, PSA 49.5, QED 0.94
Compound (SMILES): C=Cc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: TYSJYYZFVUZNJS-LCODYBDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.49, ALogP 2.91, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCOCC2)cc1
InChIKey: XSKXVYZHSAFULW-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.53, ALogP 1.99, HBA 5, HBD 4, PSA 134.37, QED 0.39
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1)CC(=O)O
InChIKey: BPAWOUFVRJDSSL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.4, ALogP 1.95, HBA 6, HBD 2, PSA 118.64, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: CRJQMEORPVANPY-WMMUWLFFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3819.39
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(C)(=O)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: OPAMYFOFQBWJGY-FJCJRPSXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.76, ALogP 4.58, HBA 4, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C(C)C)c4ccccc34)n2)c(OC)c1
InChIKey: TUPFDIJWABCYHK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.47, ALogP 5.44, HBA 6, HBD 1, PSA 61.2, QED 0.48
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: KGRWNLAIDPQUHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 281.79, ALogP 1.32, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: UHNFAQWSYGYEMH-KRWDZBQOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.37, ALogP 3.51, HBA 5, HBD 1, PSA 87.39, QED 0.85
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPRHJCSDNBGNBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OMSJVRWLPCHCOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@H]2C(=O)O)cc1
InChIKey: PQHYNNTWXALAOX-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)ccn1.[Na+]
InChIKey: BLRVWFVOEVFOFX-CBMZZMQDSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.53, ALogP 5.43, HBA 5, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(n2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: VOWQGJCRPWQGFC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.48, ALogP 2.52, HBA 5, HBD 1, PSA 82.61, QED 0.87
Compound (SMILES): COc1cc2ncc(-c3cccc(C(N)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: PITDGHGGVLZIMB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.46, ALogP 2.68, HBA 6, HBD 1, PSA 103.76, QED 0.74
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: AVAGBFBSLZEQQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.59, ALogP 3.85, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: JTGOTPSRSNQBPU-GACGVVCNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.68, ALogP 5, HBA 4, HBD 3, PSA 78.79, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc2c1NC(c1c[nH]nc1-c1cccc3ccccc13)NC2=O
InChIKey: UBQNODITDHOLHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced channel currents treated extracellularly after 60 secs by whole cell patch clamp electrophysiology method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.86, ALogP 5.05, HBA 3, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Cc1ccc(-c2nn(Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)c(=O)c3ccccc23)cc1C
InChIKey: RGYHJKVFTDCTCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid substrate by TMPD dye based colorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.46, ALogP 4.69, HBA 8, HBD 0, PSA 116.95, QED 0.28
Compound (SMILES): COc1ccc(CC2Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: PVEJMUSOHSLPSM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 5.25, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: QIZBWAFXECHGEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.5, ALogP 2.24, HBA 7, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(Oc3ccc(O)cc3)c2)cc1
InChIKey: GQOAZARFESLERV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Nc1oncc1C1CCCCC1
InChIKey: SXLHTWVLJREFSB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 166.22, ALogP 2.3, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: OSZKNJNQGCOPFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 5477 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)ccc2F)nc1Nc1cccc(CO)c1
InChIKey: ODPGTMKYDROGMV-PMACEKPBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 434.52, ALogP 3.8, HBA 7, HBD 3, PSA 76.55, QED 0.54
Compound (SMILES): O=C1NC(SCc2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: KFYBSMYKWRRXHF-XKZIYDEJSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 5.82, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CCOCC2
InChIKey: XQCSECJOECHGLK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.39, ALogP 4.17, HBA 5, HBD 1, PSA 67.59, QED 0.53
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2cc3sc(C)cc3n12
InChIKey: MUAZBENDCJFMJE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 4.56, HBA 8, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O-]
InChIKey: CJMNTTVMEUOZRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.37, ALogP 3.07, HBA 7, HBD 2, PSA 115.45, QED 0.36
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: DQVNMGBRDUEQIV-MOPGFXCFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.48, ALogP 3.73, HBA 6, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): CC(C)/C(=N\NC(N)=S)c1ccc(C(C)C)cc1
InChIKey: SLYZTDZNEPZDAY-DTQAZKPQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 88970 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.41, ALogP 3, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1
InChIKey: FDORYMUQVHPYCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 4.65, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5S(C)(=O)=O)c4)s3)ccc2C1=O
InChIKey: YRAVEKXELSHIPC-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 539.66, ALogP 4.27, HBA 7, HBD 1, PSA 113.51, QED 0.39
Compound (SMILES): Oc1ccc(-c2oc3cc(O)c4c5c3c2-c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@@H]5[C@H](c2ccc(O)cc2)[C@@H]4c2cc(O)cc(O)c2)cc1
InChIKey: NNQNLVYNOGMKMH-GGUWWXLASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition and measured by DTNB reagent based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 678.69, ALogP 8.57, HBA 9, HBD 8, PSA 174.98, QED 0.09
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCO)ccc1c23
InChIKey: JWGHRXVYSCLIMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 320.37, ALogP 1.09, HBA 4, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: FQDZRPZYCKVWNL-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.57, ALogP 3.31, HBA 4, HBD 4, PSA 99.17, QED 0.35
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: IHDIDOKKHIJYNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 159.74 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.35, ALogP 5.05, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1
InChIKey: JXRNAZFJZOAFOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.63, ALogP 5.24, HBA 7, HBD 1, PSA 109.15, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(C)=O)CC4)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: CKTDMNARPDVTDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 611.69, ALogP 6.02, HBA 5, HBD 1, PSA 107.34, QED 0.34
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c(C(=O)O)c2C(F)F)c1
InChIKey: SZWTURRRODKIQG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.3, ALogP 4.12, HBA 5, HBD 1, PSA 104.46, QED 0.7
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of FITC-geldanamycin binding to canine GRP94 incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCC3)n2)c1
InChIKey: LZROHNHBBXYUOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nccs3)c2)cc1
InChIKey: ZXJZALZEJVEFHH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.56, ALogP 5.66, HBA 6, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): COc1ccc(COc2cccc3c2C(=O)/C(=C/c2ccccc2)C3)cc1
InChIKey: VGTNLXYNUWQLFI-XSFVSMFZSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.42, ALogP 5.1, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: BAYKSDXVIUHKTB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 775.76, ALogP 8.32, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: SOAVEOJCKVRROO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 952.53, ALogP 8.17, HBA 15, HBD 6, PSA 224.38, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: KPNUGIJOVWKFPZ-PJCFOSJUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 523.63, ALogP 2.32, HBA 7, HBD 3, PSA 129.73, QED 0.49
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: PCUSGNBFVWJYOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.08, ALogP 3.36, HBA 5, HBD 1, PSA 81.18, QED 0.83
Compound (SMILES): COP(=O)(OC)Oc1ccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)cc1
InChIKey: CGEXPNVBUYIGFT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.33, ALogP 3.76, HBA 10, HBD 0, PSA 131.23, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIKey: FJENVUIMZATFSE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1148.78
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GSJFMLWKQMYXGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.38, ALogP 6.27, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): COc1cccc(OCc2ccc(Br)cc2)c1
InChIKey: KGGGKABYGPLGAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 293.16, ALogP 4.04, HBA 2, HBD 0, PSA 18.46, QED 0.85
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-VNNZRSTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1
InChIKey: CRXJBZUWJMVHLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.52, ALogP 3.7, HBA 4, HBD 1, PSA 86.37, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: XNLCDPPTEOMPBB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])CC1
InChIKey: WMXBPUOBUMKCJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 792.33, ALogP 2.29, HBA 15, HBD 3, PSA 228.52, QED 0.02
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3o2)[C@H]2CCOC2)CSC1(C)C
InChIKey: DVHPGMGZSBLTQT-MHOAPJQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 726.9, ALogP 4.27, HBA 8, HBD 4, PSA 150.21, QED 0.17
Compound (SMILES): C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LKKSXQJVPNKJEO-SZOBAZRNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 637.75, ALogP -2, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZUORIWBNCYXTEG-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.64, ALogP 3.16, HBA 5, HBD 2, PSA 43.43, QED 0.63
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCCn2ccc3ccccc32)CC1
InChIKey: FVHSUCMPAUNFAQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.47, ALogP 5.33, HBA 3, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: VLYHLCQLLVPWJM-QHAWAJNXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.48, ALogP 2.91, HBA 4, HBD 1, PSA 94.99, QED 0.75
Compound (SMILES): COc1ccc(F)cc1C(N)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: SQPIFMGDUNFWEP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 543.52, ALogP 4.31, HBA 7, HBD 1, PSA 88.48, QED 0.33
Compound (SMILES): COc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2cncn2)cc1
InChIKey: RNSNEJMEBZVEDB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 196.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.8, ALogP 4.14, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(-c2nc(CN3CCC(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: IROGUEMYXINLOZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.24, ALogP 7.16, HBA 10, HBD 2, PSA 109.34, QED 0.19
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: MTARPZNOQDLXRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3686.19
Compound (SMILES): Cc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: SVNKZTMTLYOHMN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey: PVQSSYWOIOEIPR-NLHVIANBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 778.75, ALogP -3.53, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DINRAJUJWVTDNL-VLOLPVCOSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 382.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1141.35
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1NCc1cn(Cc2cccc(Cl)c2Cl)nn1
InChIKey: LXBLTQMMLRZVBE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate incubated under dark condition for 90 mins by FRET assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 598.29, ALogP 6.49, HBA 7, HBD 3, PSA 108.83, QED 0.2
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIKey: DLDAQFGQOAJOOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.84, ALogP 6.36, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=c1[nH]c2cnc3ccc(-c4cccnc4)cc3c2n1C1CCOCC1
InChIKey: JLXIBUDLTIZWFC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 3.29, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: NYQYIJOHBOZXCO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)[nH]c2ccccc12)c1ccc(Br)cc1
InChIKey: YUOBELHBZMWUHI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 914.66, ALogP 9.42, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: GUPVJZXTRSLSPU-MZJWZYIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 41.64 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.49, ALogP 4.43, HBA 8, HBD 3, PSA 166.35, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1
InChIKey: LNYAFSUULCKJLV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 2.29, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl
InChIKey: AXUNBKOEFUEUBQ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 406.19, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nc(C)cc12
InChIKey: GXNDURPJXSLEMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 226.28, ALogP 3.34, HBA 2, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCN
InChIKey: ZYCFMHCDZSVIGF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.42, ALogP 2.25, HBA 7, HBD 2, PSA 109.05, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
InChIKey: QDKOBTHTLKEGDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 340.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(F)cc2)cc1
InChIKey: DLMDCABCPGECOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)c(C)cc1Cl
InChIKey: REXKNJBFLYAUGA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.84, ALogP 4.31, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccccc2)nn1C
InChIKey: BAQCJHZNIFESNU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.64, ALogP 7.32, HBA 5, HBD 2, PSA 89.37, QED 0.18
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccccc4C3)cc(NCCN)c2c1
InChIKey: METVQBDAMVFAOQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.48, ALogP 3.87, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): Nc1nc(NCc2ccsc2)nc2sc(-c3ccco3)nc12
InChIKey: PQWDMDZIOAGQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): NC(=O)C1CCCN(Cc2ccc3c(c2)Nc2nccnc2S3)C1
InChIKey: DQXILTYTQUGFKH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.44, ALogP 2.38, HBA 6, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: QJAPGFVRABWMEX-DARPEHSRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 567.6 nM (pChEMBL 6.25)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)C2
InChIKey: NUVMSWMXTCNRET-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 471.39, ALogP 2.75, HBA 6, HBD 3, PSA 132.42, QED 0.54
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIKey: JVMZBPJCKHAIMJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481, ALogP 2.93, HBA 8, HBD 0, PSA 103.92, QED 0.4