lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1
InChIKey: MILHQJLNEIUJMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 509.42, ALogP 3.51, HBA 5, HBD 2, PSA 104.39, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3cc([N+](=O)[O-])ccc3n2)cc1OC
InChIKey: KBNBLIKPFREOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.41, ALogP 5.98, HBA 7, HBD 1, PSA 99.41, QED 0.27
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GMAYPWWESXPGOW-UTRXZUIZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 931.11, ALogP -2.22, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCCCC3)nccc12
InChIKey: RHNYGKSLRPFIPK-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.36, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: NVGPCGUJNQAMPN-HNNXBMFYSA-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 324.38, ALogP 3.68, HBA 5, HBD 0, PSA 51.64, QED 0.72
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIKey: WAFOMEMJHRHUEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 1, PSA 93.58, QED 0.44
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CO)nc5)cc4c32)C1
InChIKey: PDLOYXRSVYYOBX-GASCZTMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.43, ALogP 2.93, HBA 7, HBD 1, PSA 82.17, QED 0.56
Compound (SMILES): COC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21
InChIKey: BHDWOYPWRVTSPF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by BCOR peptide based AlphaLisa method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.69, ALogP 3.57, HBA 6, HBD 3, PSA 77.56, QED 0.24
Compound (SMILES): CO[C@@H]1O[C@@](C)(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3
InChIKey: DTELHNAUJWFUDO-NHCUHLMSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 3.63, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCOCC3)c2)cc1
InChIKey: ARSHGCBSHPVUDZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 446.55, ALogP 4.74, HBA 5, HBD 0, PSA 60.89, QED 0.48
Compound (SMILES): Cc1occc1C(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: YVGKEEWANOZIHU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.34, ALogP 1.54, HBA 4, HBD 3, PSA 83.37, QED 0.58
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: SKPHGDXBXVGVNT-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(C(C)(C)C)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QIYGPZYLRAIWCB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.65, ALogP 5.45, HBA 6, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): FC1(F)CCC(NC/C=C\CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: UOJYAHYPXYXUMQ-DKGWXTDUSA-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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.65, ALogP 5.2, HBA 4, HBD 2, PSA 40.19, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3ccsc3)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: TXUWQECYFJZEMC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 29770 nM (pChEMBL 4.53000020980835)
Descriptors: MW 455.62, ALogP 3.77, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cccc(OC)c3n2)cc1
InChIKey: JXCAZCGMXHCFIR-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.54, ALogP 5.42, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): O=C(Nc1ccccn1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JMLCVYHMHNKXKQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.61, ALogP 5.48, HBA 7, HBD 2, PSA 106.62, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)c1
InChIKey: TXFBXFRILQIUEL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.61, ALogP 6.21, HBA 2, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(F)c(F)[nH]c2c1=O
InChIKey: AKHIZFYZUYRLCB-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 402.38, ALogP 1.99, HBA 6, HBD 2, PSA 103.73, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCCC#N
InChIKey: FVHKFFOATABWRS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 5, HBA 6, HBD 0, PSA 72.21, QED 0.31
Compound (SMILES): CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIKey: ALNFSUQOFOIILW-GNGXNYHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In Vitro GR Luciferase Reporter Assay: Cell Line: CHO-K1-GR-MMTV-Luc reporter cellsCulture Media: DMEM (with phenol red)+10% FBSAssay Media: DMEM (without phenol red)+10% CSSCulture CHO-K1-GR-MMTV-Luc reporter cells in 15 cm plates in Culture Media at conditions less than 90% confluence.Prepare 200×DMSO 1:5 serial dilutions of control and test compounds in 96-well non-sterile V bottom plate in DMSO, 8 serial dilutions for each compound.Prepare 5× Assay Media diluted compound serial dilutions in 96-well non-sterile V bottom plate: Add 97.5 uL/well of Assay Media into 96-well then add 2.5 ul of 200× concentration of compounds and mix well.Seed cells for Antagonist Assay: 1.5×106 CHO-K1-GR-MMTV-Luc reporter cells were seeded in a Corning 3707 flat clear bottom 384-well white TC plate in 20 ul of Assay Media containing 12.5 nM Dexamethasone (final concentration=10 nM).Add compounds: 5 ul of assay media diluted compounds were added to appropriate wells and followed a quick spin (1000 rpm, 10 sec) to bring media and cells to the bottom of plate. The plates were covered with SealMate film to avoid evaporation and placed in 37° C. incubator for approximately 18-24 hours.Read plates: Equilibrate appropriate amount of Promega OneGlo luciferase reagent to room temperature. Remove the plates from incubator and add 25 uL of OneGlo reagent/well by multiple channel pipette and read the plates with Tecan F500 luminometer within 3 minutes.The ability of the compounds disclosed herein to inhibit GR activity was quantified and the respective IC50 value was determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2Cl)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FKJDDYZTAZKUOU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 425.93, ALogP 2.83, HBA 4, HBD 3, PSA 93.45, QED 0.6
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CC1
InChIKey: NVQQPOVAPJFBOD-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.56, ALogP 3.2, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: MBQXQAVBWQPVCC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.53, ALogP 5.44, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(C4(O)CSC(=S)N4Cc4cccnc4)cc3)ccc2N1
InChIKey: SIMFXOGXJHOGDJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 526.67, ALogP 3.45, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JIWLBMMRHHWXRO-GUTWKURUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 16470 nM (pChEMBL 4.78000020980835)
Descriptors: MW 688.18, ALogP 6.5, HBA 11, HBD 0, PSA 135.91, QED 0.12
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: NHWGSOGAHPJZMM-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=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: NBLCLZPBQVBPCT-YFWBWJTRSA-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 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1197.41
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: SIGDNFVYSDYHMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.93, ALogP 3.81, HBA 8, HBD 0, PSA 99.73, QED 0.28
Compound (SMILES): CC1(NC(=O)c2nn(-c3c[n+]([O-])ccn3)c3c2C[C@@H]2C[C@H]32)CC1
InChIKey: DNXVUTQUJANOJO-UWVGGRQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 311.35, ALogP 0.84, HBA 5, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): N#Cc1cc(NC(=O)c2ccncc2)ccc1OCc1ccccc1
InChIKey: MDGUDOAUROXQNT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.36, ALogP 3.78, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: GQKKDXVJZQPZMJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 359.27, ALogP 4.43, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: HMJBKEWXYRNADR-SSMMPSIASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 4931 nM (pChEMBL 5.309999942779541)
Descriptors: MW 511.02, ALogP 3.63, HBA 7, HBD 4, PSA 103.54, QED 0.26
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)N4CCc5c(O)noc5C4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: TVKNZWLCYKFQSH-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.46, ALogP 2.51, HBA 9, HBD 2, PSA 158.23, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: RCAPTXCVXVNKPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 619.94, ALogP 5.88, HBA 7, HBD 2, PSA 124.15, QED 0.11
Compound (SMILES): O=C(Oc1ccccc1)C1(S(=O)(=O)c2ccc(NC3CCCCC3)cc2)CCC2(CCNCC2)C1
InChIKey: NEKLNVRWKLKSNV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.67, ALogP 5.1, HBA 6, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Sc2ccccc21
InChIKey: FGRXNOWHFCGQDU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.45, ALogP 5.76, HBA 3, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)/C=C/c2ccc(O)c(Br)c2)c1OC
InChIKey: JBZSIIUEADYXAA-OAMUUVBCSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.25, ALogP 4.47, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: ACWBPLWADXAIMP-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.47, ALogP 2.82, HBA 5, HBD 2, PSA 99.07, QED 0.61
Compound (SMILES): Brc1cnc2[nH]c(-c3cc4ccccc4n3Cc3ccccc3)nc2c1
InChIKey: NTBCTLCAXMCKGH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 300.43 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.28, ALogP 5.39, HBA 3, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): O=C(Cn1c(-c2ccco2)nc2ccccc21)N/N=C/c1ccccc1Cl
InChIKey: HANHPGKXCXGDBE-WSDLNYQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using TMB substrate by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.82, ALogP 4.1, HBA 5, HBD 1, PSA 72.42, QED 0.42
Compound (SMILES): O=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1
InChIKey: CXHMUZQQGKFASI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 30 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.48, ALogP 5.58, HBA 2, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CN1CCN(c2ncc3c(n2)Sc2ccccc2N3)CC1
InChIKey: DUQUBNBSFWDSDB-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using linoleic acid as substrate preincubated for 5 mins followed by substrate addition measuredf after 7 mins by solution A/B solution based assay
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 299.4, ALogP 2.44, HBA 6, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12
InChIKey: PCOHENVFPDFNMW-SBBQFRTFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.58, ALogP 6.55, HBA 2, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: GBQCNXBVFXUOFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=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(=O)NCc1ccccc1
InChIKey: FVHOPUGWGWZQLZ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1243.48
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)OC)c1
InChIKey: IIZRLNOBXIGZFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 509.58, ALogP 3.36, HBA 8, HBD 3, PSA 141.29, QED 0.37
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccc(F)c5)[nH]c4c3)nc12
InChIKey: MGXFLBNALZOGMM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNRNYBHXYQQTST-OAQMXIGCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 631.58, ALogP 7.95, HBA 8, HBD 1, PSA 81.1, QED 0.16
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNC(C)(C)C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PVMUMRMBUONXEY-QPPBQGQZSA-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 SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cnc6ccccc6n5)[nH]c4c3)nc12
InChIKey: NVKFMNHXZHJMRN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 3.89, HBA 7, HBD 1, PSA 97.54, QED 0.48
Compound (SMILES): Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c2c1
InChIKey: CNZLWLDMZPKGEY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 410.54, ALogP 3.1, HBA 6, HBD 2, PSA 88.32, QED 0.63
Compound (SMILES): O=C1N(Cc2nc3cc(Cl)ccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: HTPLJJNBIXFBLA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 395.89, ALogP 4.04, HBA 4, HBD 1, PSA 58.36, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(-c3ccc(-c4cccc(OC(F)(F)F)c4)cc3)c1=O)CSC2
InChIKey: NDKUFAOIROYASK-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 506.46, ALogP 3.67, HBA 7, HBD 3, PSA 117.86, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3C)cc1C(F)(F)F)C2=O
InChIKey: AXIZSOSOOLEFSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 242.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.49, ALogP 5.35, HBA 2, HBD 0, PSA 30.18, QED 0.5
Compound (SMILES): CC(=O)c1cccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIKey: GEDJUAKXFJRZSG-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 587.68, ALogP 7.52, HBA 6, HBD 2, PSA 106.44, QED 0.12
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-MRVPVSSYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=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: TZTOLTZFZRGXBD-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1179.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4ccccc43)nc2N1C1CCCC1
InChIKey: CRUHGKWTRGGZNA-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 354.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.48, ALogP 3.92, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1
InChIKey: WPZKIANNTVLGHD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1ccc(CCN2[C@H](C)CN(CCCn3c4ccccc4c4ccccc43)C[C@@H]2C)cc1
InChIKey: FRFZYZVIZZHMRM-PSWAGMNNSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.65, ALogP 5.83, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NC2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: NSZVTUFQBOZSJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.14, HBA 6, HBD 1, PSA 65.11, QED 0.64
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(SC)cc2)nn1
InChIKey: IKEZETJFWFIKJI-YSEUAJQKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.75, ALogP 6.8, HBA 7, HBD 0, PSA 74.08, QED 0.11
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@H]3C)/C(CO)=C\C[C@@H]12
InChIKey: HLMAAMDTIQIBLV-SQHGMGTGSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.56, ALogP 5.8, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/Nc4nc5ccccc5s4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KSQPUXGFPXBVEK-DUKFWJOESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 554.07, ALogP 4.56, HBA 9, HBD 4, PSA 116.43, QED 0.19
Compound (SMILES): COc1cc(-c2cnc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QSMRKLTZLCXLDP-XKFLXLJESA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.51, ALogP 5.71, HBA 5, HBD 1, PSA 81.54, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: MXYGOQGQBGZJRU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: ZMSLVSDECFRUFH-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 279.35, ALogP 2.99, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3ccccc23)cc1
InChIKey: ZMGAAIUQUDYQED-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.47, ALogP 5.28, HBA 5, HBD 1, PSA 54.71, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1
InChIKey: FYKOBPNNCOFNHN-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 429.57, ALogP 3.61, HBA 3, HBD 4, PSA 89.94, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3ccc(C(N)=O)c(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: XGZGFXBAXUWREV-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.91, ALogP 3.33, HBA 6, HBD 1, PSA 103.76, QED 0.7
Compound (SMILES): CC(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: GGEVKWSGNLDNJK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 540.07, ALogP 8.04, HBA 5, HBD 3, PSA 92.08, QED 0.18
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)Cc3cn[nH]c3C[C@@H]12
InChIKey: OVSHLWCRUFSPBG-YDYOBWFFSA-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 442.64, ALogP 5.09, HBA 3, HBD 3, PSA 86.21, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)c1
InChIKey: JALKQNYWFMXWNM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.36, ALogP 5.97, HBA 5, HBD 1, PSA 80.95, QED 0.33
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)c(Cl)c1
InChIKey: ZYAYHAWKGPLXNN-FSJBWODESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 85434 nM (pChEMBL 4.070000171661377)
Descriptors: MW 433.36, ALogP 5.4, HBA 6, HBD 1, PSA 49.75, QED 0.43
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccn5)nc4n3)nc2n1
InChIKey: JCMHHZRQRKXDFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.37, ALogP 2.51, HBA 8, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: ZYQFBUDBCMFSCE-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.64, ALogP 3.11, HBA 5, HBD 1, PSA 34.64, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: BZMANSHPANHGTI-NPQPPVSJSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1205.51
Compound (SMILES): N#Cc1cc(NC(=O)c2cccnc2)ccc1OCc1ccccc1
InChIKey: DOMQUOQIJZVJEC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.36, ALogP 3.78, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C1/C(=C/c2cccc(OCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: XEFOIRYCPYDGGP-CYVLTUHYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 3.98, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)NC(=O)CNC1=O
InChIKey: JJCTWZHUGUXGRG-UYRQCKRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 971.02, ALogP -8.39, HBA 17, HBD 13, PSA 424.6, QED 0.03
Compound (SMILES): CCc1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: FHIIESDCBYPYFA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 293.37, ALogP 4.41, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COc1ccc2c(Nc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: KQSOEHZFMYIAAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.56, ALogP 6.22, HBA 6, HBD 1, PSA 63.94, QED 0.3
Compound (SMILES): Nc1oncc1-c1ccccn1
InChIKey: XFNQXILRIIWXOW-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 161.16, ALogP 1.32, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)s2)cc1
InChIKey: WEAQMDNRBKLMEK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.57, ALogP 5.11, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(S(C)(=O)=O)cc1)C(=O)c1ncccc1C2=O
InChIKey: SSPHYRJVFOQMTL-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.39, ALogP 2.38, HBA 8, HBD 0, PSA 120.61, QED 0.37
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(Cl)c(Cl)c1)c1ncc[nH]1
InChIKey: FIKBDZNALXINOI-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.39, ALogP 5.09, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccccc4)ccc1c23
InChIKey: NDFVWIHWZQTMCH-HXUWFJFHSA-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.53, ALogP 3.61, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nn3cnnc3)c2)cc1
InChIKey: STSIENJYWQPRES-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.5, ALogP 3.93, HBA 7, HBD 2, PSA 93.96, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1OC
InChIKey: IOZKFIAWEQJPPC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.51, ALogP 2.76, HBA 9, HBD 3, PSA 103.46, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCCc3ccccc3)cs2)cc1
InChIKey: FXRNAUKOMATFHC-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.65, ALogP 5.41, HBA 6, HBD 1, PSA 85.36, QED 0.31
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: PRBFPVYWAJXQMI-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 = 5196 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ORLRMKPNSOWEHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 571.61, ALogP 4.48, HBA 9, HBD 2, PSA 138.55, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: NWMOBCLLCJGYHH-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 748.93, ALogP 6.89, HBA 6, HBD 4, PSA 142.38, QED 0.09