lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: AHJUHHDDCJQACA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of NEM-GS-stimulated MRP1 ATPase activity (unknown origin) in presence of GSH
Measurement: IC50 > 27233 nM (pChEMBL 4.565000057220459)
Descriptors: MW 688.74, ALogP 5.32, HBA 12, HBD 1, PSA 143.07, QED 0.19
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: PEMUGDMSUDYLHU-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in p-ERK levels
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 604.13, ALogP 4.73, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.72, ALogP -0.04, HBA 14, HBD 2, PSA 179.7, QED 0.14
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChIKey: CMVHFGNTABZQJU-HCXYKTFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral T cells assessed as reduction in MIP-1beta-induced chemotaxis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.65, ALogP 2.25, HBA 8, HBD 3, PSA 116.55, QED 0.6
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F
InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.38, ALogP 2.28, HBA 9, HBD 2, PSA 103.55, QED 0.56
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: VQSZIPCGAGVRRP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Competitive inhibition of ATM (unknown origin) measured by ATP-competitive binding assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 477.58, ALogP 4.93, HBA 7, HBD 0, PSA 65.18, QED 0.35
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1
InChIKey: WSMXAUJFLWRPNT-DIVCQZSQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma2 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 474.61, ALogP 6.18, HBA 5, HBD 2, PSA 66.83, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIKey: OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.39, ALogP 4.16, HBA 7, HBD 3, PSA 105.07, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIKey: NCWQLHHDGDXIJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at A2AAR in human T -cells assessed as increase in IL-2 production preincubated for 1 hr followed by CD3/CD28 monoclonal antibody addition and measured after 24 hrs in presence of NECA by ELISA
Measurement: EC50 = 725.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.74, ALogP 3.28, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIKey: AZXOTZCWQDJCLY-SJCJKPOMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Inhibition of Vasopressin V1B at 10 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_287560)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.33, ALogP 3.62, HBA 9, HBD 2, PSA 110.99, QED 0.37
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21
InChIKey: VOFLAIHEELWYGO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.2, ALogP 3.09, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human AP protein factor D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 4.93, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): Cc1ccccc1-c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1S(C)(=O)=O
InChIKey: KTVXXXVAXYUXCB-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1
InChIKey: ZXGMIVJVCQDCMV-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: XCHHIKJEGXHKLQ-UJTWYAIMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: ZFHQLTFHZHQXAS-BCTJHDQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: PALTUSLCLFDFQQ-MGPUTAFESA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: DJMFBUKBVLSLJJ-ZMOGYAJESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIKey: PAIPLWPUQXJMMT-WYPWOVKWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: OZQNCCZSWDCRSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.78, ALogP 3.58, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
InChIKey: VUOPVHLJDJPKLD-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Antagonist activity against monkey GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 10 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 715.72, ALogP 5.19, HBA 9, HBD 2, PSA 109.04, QED 0.14
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4cccc(F)c4)c3)ccc12)C1CC1
InChIKey: MXOVNNMQDFPQKY-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1
InChIKey: QKVFMAAIXZONRN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Selectivity interaction (Enzyme panel (Millipore)) EUB0000293b RPS6KA3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.34, ALogP 3.15, HBA 4, HBD 2, PSA 88.29, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br
InChIKey: PRYBEVSATZDKFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.33, ALogP 1.97, HBA 5, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: XGQUMWJYGRJITL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.54, ALogP 4.5, HBA 6, HBD 4, PSA 123.13, QED 0.3
Compound (SMILES): Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LCPQCTBHZPMVFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
InChIKey: JMEPDOCHFSIAAG-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.46, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.3
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccn1
InChIKey: CIUXUEVOCKPVOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 484.5, ALogP 2.67, HBA 9, HBD 3, PSA 153.94, QED 0.39
Compound (SMILES): CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: XJXPKTHMXWGQPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 525.54, ALogP 3.8, HBA 8, HBD 3, PSA 114.96, QED 0.33
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: DVVZHJCUNXOYDW-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Kd = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 614.83, ALogP 2.74, HBA 8, HBD 6, PSA 141.18, QED 0.11
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-TZMCWYRMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human wild-type partial length PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by kinome scan assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-AREMUKBSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): COc1cccc2c1CCOC2C1=NCCN1
InChIKey: GHIKYGQWBRHEGU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D-adrenoceptor
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 232.28, ALogP 1.31, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: AHJUHHDDCJQACA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of paclitaxel stimulated- P-gp ATPase activity (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 688.74, ALogP 5.32, HBA 12, HBD 1, PSA 143.07, QED 0.19
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: PEMUGDMSUDYLHU-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS (unknown origin) dependent signal transduction
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 604.13, ALogP 4.73, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.72, ALogP -0.04, HBA 14, HBD 2, PSA 179.7, QED 0.14
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChIKey: CMVHFGNTABZQJU-HCXYKTFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human whole blood assessed as inhibition of MIP-1beta-induced CD11b upregulation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.65, ALogP 2.25, HBA 8, HBD 3, PSA 116.55, QED 0.6
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F
InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.38, ALogP 2.28, HBA 9, HBD 2, PSA 103.55, QED 0.56
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: VQSZIPCGAGVRRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.58, ALogP 4.93, HBA 7, HBD 0, PSA 65.18, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIKey: OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system by Z'-lyte assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 395.39, ALogP 4.16, HBA 7, HBD 3, PSA 105.07, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIKey: NCWQLHHDGDXIJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 315.74, ALogP 3.28, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIKey: AZXOTZCWQDJCLY-SJCJKPOMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of Vasopressin V1A  at 10.0 µM in the Eurofins-Panlabs selectivity screen
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.33, ALogP 3.62, HBA 9, HBD 2, PSA 110.99, QED 0.37
Compound (SMILES): CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B in human PNH patient derived sample assessed as prevention of erythrocyte lysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.53, ALogP 4.93, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
InChIKey: IMTIJVSUXSYPRE-OAMSZMPYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 690.89, ALogP 3.44, HBA 7, HBD 4, PSA 152.94, QED 0.21
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
InChIKey: ZJLUYWUYIFDQKX-YGVSIWEKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 730.95, ALogP 4.37, HBA 7, HBD 4, PSA 152.94, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1
InChIKey: ZXGMIVJVCQDCMV-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: XCHHIKJEGXHKLQ-UJTWYAIMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: ZFHQLTFHZHQXAS-BCTJHDQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: PALTUSLCLFDFQQ-MGPUTAFESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: DJMFBUKBVLSLJJ-ZMOGYAJESA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIKey: PAIPLWPUQXJMMT-WYPWOVKWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: OZQNCCZSWDCRSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.78, ALogP 3.58, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
InChIKey: VUOPVHLJDJPKLD-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against rat GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 1 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 590.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 715.72, ALogP 5.19, HBA 9, HBD 2, PSA 109.04, QED 0.14
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4cccc(F)c4)c3)ccc12)C1CC1
InChIKey: MXOVNNMQDFPQKY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused GAK (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br
InChIKey: PRYBEVSATZDKFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.33, ALogP 1.97, HBA 5, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LCPQCTBHZPMVFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
InChIKey: JMEPDOCHFSIAAG-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC3 expressed in sf9 cells co-expressing human N-terminal GST-tagged NCOR2 (395 to 489 residues) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.3
Compound (SMILES): CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: XJXPKTHMXWGQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.54, ALogP 3.8, HBA 8, HBD 3, PSA 114.96, QED 0.33
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-TZMCWYRMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to human wild-type partial length PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system by kinome scan assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-AREMUKBSSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: ROCK-I(h) In Vitro Inhibition Activity-Method A: Table 2: ROCK-I(h) kinase assays were conducted using the KinaseProfiler service of Eurofins Pharma Discovery Services UK Limited. ROCK-I(h) was incubated with the test compound in assay buffer containing 8 mM MOPS pH 7.0 (VWR cat #441644J) 0.2 mM EDTA (Sigma cat #E5134), 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (Pepceuticals), 10 mM magnesium acetate (Merck Millipore cat #105819) and [γ-33P-ATP] (Perkin Elmer cat #NEG602K). Test compound in 100% DMSO (Calbiochem cat #317275) was spotted into a 96-well assay plate prior using a Mosquito X1 (TTP Labtech) prior to addition of the reaction mix. The reaction was initiated by the addition of the Mg/ATP mix using a Matrix Wellmate. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of a 3% phosphoric acid solution (Fisher Scientific cat #O/0500/PB17) using a Matrix Wellmate. An aliquot of the reaction was then spotted onto a filtermat and washed in phosphoric acid followed by a rinse in methanol prior to drying and scintillation counting in a Trilux Wallac Microbeta detector (Perkin Elmer). Results were expressed in relation to controls containing DMSO only in place of test compound. Where applicable, IC50 curve analysis was performed using XLFit version 5.3 (ID Business Solutions). Sigmoidal dose-response (variable slope) curves are fitted using non-linear regression analysis.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: AHJUHHDDCJQACA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as cell growth inhibition after 3 days in presence of 200 nM paclitaxel by MTT assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 688.74, ALogP 5.32, HBA 12, HBD 1, PSA 143.07, QED 0.19
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: PEMUGDMSUDYLHU-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 604.13, ALogP 4.73, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
InChIKey: RGFBRLNVZCCMSV-BIRGHMBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.72, ALogP -0.04, HBA 14, HBD 2, PSA 179.7, QED 0.14
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChIKey: CMVHFGNTABZQJU-HCXYKTFWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP-1 cells incubated for 12 hrs by radioligand competition assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 484.65, ALogP 2.25, HBA 8, HBD 3, PSA 116.55, QED 0.6
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F
InChIKey: VDZZYOJYLLNBTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) in presence of ATP at Km concentration by mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.38, ALogP 2.28, HBA 9, HBD 2, PSA 103.55, QED 0.56
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: VQSZIPCGAGVRRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT-474 cells incubated for 140 mins by ELISA
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.58, ALogP 4.93, HBA 7, HBD 0, PSA 65.18, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIKey: OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant GST-tagged JAK2 catalytic domain (809 to 1153 residues) expressed in baculovirus expression system by Z'-lyte assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.39, ALogP 4.16, HBA 7, HBD 3, PSA 105.07, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIKey: NCWQLHHDGDXIJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 315.74, ALogP 3.28, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIKey: AZXOTZCWQDJCLY-SJCJKPOMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Radiometric AVPR2 binding assay (Eurofins #287610)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.33, ALogP 3.62, HBA 9, HBD 2, PSA 110.99, QED 0.37
Compound (SMILES): CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: RENRQMCACQEWFC-UGKGYDQZSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 422.53, ALogP 4.93, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
InChIKey: IMTIJVSUXSYPRE-OAMSZMPYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 690.89, ALogP 3.44, HBA 7, HBD 4, PSA 152.94, QED 0.21
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
InChIKey: ZJLUYWUYIFDQKX-YGVSIWEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 730.95, ALogP 4.37, HBA 7, HBD 4, PSA 152.94, QED 0.2
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: XCHHIKJEGXHKLQ-UJTWYAIMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at GPR88 in mouse striatal membrane assessed as [35S]-GTPgammaS-binding by liquid scintillation counting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: ZFHQLTFHZHQXAS-BCTJHDQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of DAMGO induced increase in intracellular calcium flux incubated for 15 mins by Calcium flux assay
Measurement: IC50 = 50.29 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: PALTUSLCLFDFQQ-MGPUTAFESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: DJMFBUKBVLSLJJ-ZMOGYAJESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell line by MS binding assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIKey: PAIPLWPUQXJMMT-WYPWOVKWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: OZQNCCZSWDCRSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.78, ALogP 3.58, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
InChIKey: VUOPVHLJDJPKLD-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in human Chem1 cells assessed as inhibition of LHRH-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 715.72, ALogP 5.19, HBA 9, HBD 2, PSA 109.04, QED 0.14
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4cccc(F)c4)c3)ccc12)C1CC1
InChIKey: MXOVNNMQDFPQKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused STK16 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br
InChIKey: PRYBEVSATZDKFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.33, ALogP 1.97, HBA 5, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LCPQCTBHZPMVFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
InChIKey: JMEPDOCHFSIAAG-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.3
Compound (SMILES): CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: XJXPKTHMXWGQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 525.54, ALogP 3.8, HBA 8, HBD 3, PSA 114.96, QED 0.33