lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: SINDOOSTAWZWEZ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.34, ALogP 4.23, HBA 6, HBD 3, PSA 129.73, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCC(C)CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)no2)C(C)C)cc1
InChIKey: UTANYUPQFUXOTC-NEONDBIBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 932.59, ALogP 8.57, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: BYVPRQQEZHDMPB-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.51, ALogP 5.43, HBA 6, HBD 2, PSA 95.12, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(Cl)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: MOHQIZYFZYLSMR-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 724.14, ALogP 4.72, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): CN(C)C(=O)Cc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: IDWCYXNGJMJMSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.51, ALogP 1.43, HBA 10, HBD 2, PSA 148.3, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(Nc5ccc6scnc6c5)ncnc4c3)cc2)CC1
InChIKey: ZBESWMILXNBSCV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 452.59, ALogP 5.4, HBA 7, HBD 1, PSA 57.18, QED 0.39
Compound (SMILES): CN1CCc2ccsc2C1CN
InChIKey: UXNSEEDVEZAUEA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 182.29, ALogP 1.24, HBA 3, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: CMFRPDNQUOMKGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.61, ALogP 6.15, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(S(C)(=O)=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UEBUDINPMNZPRX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 576.61, ALogP 3.68, HBA 10, HBD 2, PSA 157.44, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: XOFYEYSLWLHPEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): COc1ccc([C@H](N2C(=O)c3cccc(NC(C)=O)c3C2=O)S(C)(=O)=O)cc1OC
InChIKey: DEGPNUMYYXPKDX-HXUWFJFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.45, ALogP 2, HBA 7, HBD 1, PSA 119.08, QED 0.69
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: MHXCMUVAZKQIBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 376.46, ALogP 4.14, HBA 5, HBD 3, PSA 104.07, QED 0.25
Compound (SMILES): CC(C)(O)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: JCQRNNNBOOKAPS-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.57, ALogP 3.89, HBA 4, HBD 3, PSA 104.78, QED 0.7
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)Cc4ccc(C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BAUCPKHWPHFBEP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): O=C(NCc1nc(C2CC2)no1)c1cc(-c2ccco2)ccc1Cl
InChIKey: DAAWPOTWBAAKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 343.77, ALogP 3.79, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(C(C)(C)C)C2=O)cc1
InChIKey: KCGNPWVEPSQUBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: VWWFUJREIUPFSY-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2Cl)c(C2CC2)nn1C
InChIKey: ZXQTWEUXZPYWCI-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.02, ALogP 5.04, HBA 7, HBD 1, PSA 79.18, QED 0.55
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2n1
InChIKey: PHUYRNBTCUXUPK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.56, ALogP 5.06, HBA 7, HBD 2, PSA 65.97, QED 0.41
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: XTWOOZXSHHQBCG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 498.05, ALogP 5.44, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Fc1cc(F)c(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1F
InChIKey: YKGQINZZUDLXCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 32710 nM (pChEMBL 4.489999771118164)
Descriptors: MW 498.94, ALogP 5.71, HBA 5, HBD 0, PSA 45.4, QED 0.32
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(-c3ccccn3)cc2[nH]c1=O
InChIKey: LMWWTSXNKYWNDU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 230.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.36, ALogP 3.25, HBA 5, HBD 3, PSA 113.34, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: SDIIZGPXYKAMCT-TXQQMNDTSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to NTS2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 787.02, ALogP 1.24, HBA 10, HBD 8, PSA 263.51, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: KJPTTYYGYCVLFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 residues) (unknown origin) assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 737.84, ALogP 7.85, HBA 9, HBD 5, PSA 161.57, QED 0.06
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: TUZOJWBQLGOHNI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 5.47, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cn1nncc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: QDNWJVVPOBJUOS-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.64, ALogP 4.81, HBA 7, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: GKJAZRMOEZNXRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCC2)CC1
InChIKey: AUTZVWKIVHRCBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.54, ALogP 3.01, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RYBDZKCVZWMEMB-LBPRGKRZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 366.45, ALogP 3.15, HBA 5, HBD 3, PSA 97.11, QED 0.6
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCC(=O)N2
InChIKey: SPSRFOKSULOOSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.62, ALogP 4.58, HBA 8, HBD 2, PSA 87.55, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: DXBNIQJIBACORV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: NUGADCXVLJGFRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 547.62, ALogP 5.95, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC[C@@H](O)CC1
InChIKey: NIXOASRPVOFPHW-KIXOAKCOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 609.7, ALogP 4.68, HBA 11, HBD 2, PSA 146.02, QED 0.28
Compound (SMILES): O=C(O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FTRRPUIQAAKHMC-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.43, ALogP 4.56, HBA 5, HBD 3, PSA 106.12, QED 0.52
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: XUCXTUJQTUWTOE-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.88, ALogP 3.12, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): Cl.NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: AMKSCWVWOLCUCD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.46, ALogP 5.88, HBA 5, HBD 2, PSA 72.52, QED 0.22
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): CCn1cc(C)c2c([C@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: GWXCXJGKXAPWBB-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.34, ALogP 2.56, HBA 6, HBD 1, PSA 72.94, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cc5ccccc5o4)CC3)C2=O)c(F)c1
InChIKey: VTYJUWOXRSKCJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 2398.7 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.57, ALogP 4.17, HBA 6, HBD 2, PSA 106.33, QED 0.29
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CCC2)nn1C
InChIKey: DRXXHPUDTIBVER-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.59, ALogP 4.92, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): CCCN(Cc1cc(C(=O)O)c(C)o1)C(=O)C1=Cc2cc(OCC)ccc2OC1
InChIKey: VREJTKUPYPZANC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 3.9, HBA 5, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCOC1
InChIKey: BIPFUWHZKMSQOU-LYZPNAKBSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.57, ALogP 4.73, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3cccc(Br)c3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WYUXUTKQXXISCF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: KCGSJYWHUZKLLO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.86, ALogP 5.41, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: BQAMAVDXNHUKAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 566.71, ALogP 7.03, HBA 7, HBD 2, PSA 91.85, QED 0.24
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: PEFMHTDZHDFYPM-ZDLGFXPLSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of male Wistar rat kidney ALR1 using D-glucuronate as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.44, ALogP 3.81, HBA 5, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: DONTYOQSOGRIOY-XYOKQWHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 358.39, ALogP 4.89, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NC3(c5ccc(C(=O)O)cc5)CC3)CCOC4)cc2)cc1
InChIKey: KHBZIDNSIAHXSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 30.48 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.65, ALogP 6.2, HBA 5, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): O=C(O)c1c(F)cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: LBZNBMNVMYIFSR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.33, ALogP 7.75, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4nc(F)ccc4Cl)c3)n(-c3ccncn3)c2C1
InChIKey: NOOCJUPDDCNYKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.87, ALogP 4.34, HBA 7, HBD 0, PSA 86.03, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: XIXDEYAKLLLLLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): C=C(Cl)C(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: GZCBIPJVWDLPTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.85, ALogP 4.4, HBA 6, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HOHVVJJNQXBCAU-XYPQWYOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 794.48, ALogP 4.71, HBA 12, HBD 2, PSA 164.27, QED 0.17
Compound (SMILES): O=C(N[C@H](Cn1nccn1)C(F)(F)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: UEPRFRHXFVOHAM-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 transfected in HEK293T cells assessed as reduction in intracellular Ca2+ level Fluo-4 dye based fluorescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 474.42, ALogP 3.04, HBA 6, HBD 3, PSA 108.72, QED 0.34
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(COC3CCCCO3)n2)cc1
InChIKey: MFCKBRJVKHSSMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.48, ALogP 4.57, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: HARDBSVTIYODOA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 612.73, ALogP 5.61, HBA 6, HBD 3, PSA 120.66, QED 0.17
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: NJVVZOFDSCLNFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by ELLman's method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535.6, ALogP 4.92, HBA 7, HBD 4, PSA 128.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: HSDJXTZRVUVXFO-KBKYJPHKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 669.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 495.96, ALogP 4.32, HBA 5, HBD 2, PSA 101.62, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5cc(F)ccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: GHMDIYKPNDCPLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 569.63, ALogP 7.14, HBA 4, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): S=C(SSc1ccccc1)N1CCCCC1
InChIKey: FULHZYNGIUYGTB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.46, ALogP 4.2, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=C1CC(=O)N(c2ccccc2)c2ccc3ccccc3c2N1
InChIKey: AMGLIQJVTILRDY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.33, ALogP 3.85, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: SEFQVFHHLQCVHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 333.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.95, ALogP 5.08, HBA 4, HBD 1, PSA 49.74, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIKey: XJMPZQXGQKJTAV-SSEPRJSISA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 661.71, ALogP 5.67, HBA 5, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)c2c(N)noc2n1
InChIKey: ANLQYBBFUHQHFA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 508.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.83, ALogP 4.99, HBA 7, HBD 3, PSA 149.21, QED 0.3
Compound (SMILES): c1ccc(CNC2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: VNUOTGOUJALVLR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 350.51, ALogP 3.99, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: OFFDVVUFEDFVOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCNCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: NTJUDWXGEKFUJL-QBHOUYDASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 11272 nM (pChEMBL 4.949999809265137)
Descriptors: MW 771.3, ALogP 4.16, HBA 12, HBD 3, PSA 176.98, QED 0.13
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Nc4ccc5oc(=O)ccc5c4)CC3)c(F)cc2c1=O
InChIKey: KLVNYJDXTNGKEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 3.63, HBA 7, HBD 2, PSA 125.09, QED 0.4
Compound (SMILES): O=c1c(NCCc2ccccc2C(F)(F)F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: MTTTUYUTXPULPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QHNFPMPDISELCV-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 357.43, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NPFISFWVBXMUAS-MXMCVKMKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 718.99, ALogP 2.31, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCN(C)CC2)c(Cl)c1Cl
InChIKey: FWHYCQOGICQECV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.31, ALogP 2.73, HBA 4, HBD 3, PSA 94.46, QED 0.72
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(N(C)C)cc2)cnn1-c1ccccc1
InChIKey: JOSISWVZUZWBEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate by fluorescence based analysis
Measurement: IC50 = 4692 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.52, ALogP 3.68, HBA 8, HBD 1, PSA 64.13, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cn(C)n(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: QOEQSIBPIWVGNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 713.77, ALogP 5.71, HBA 12, HBD 1, PSA 128.48, QED 0.2
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cn[nH]c5)cc5ncccc45)cn2)C3)cn1
InChIKey: VXPSJHZJGBRQIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: UOFJFRGJQVYXQF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.43, ALogP 4.7, HBA 6, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(C(c4ccccc4)c4ccccc4)CC3)cc2N1
InChIKey: VCKHQICAIILNNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 426.52, ALogP 4.7, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(F)nc3)cc2o1
InChIKey: MSFRPJSHLGSIJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(c1cnc(N2CCC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: DXZHQCDIJXTBFB-ZDUSSCGKSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 351.47, ALogP 1.75, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: ZIIDLENIRLBDTI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): O=[N+]([O-])C1=Cc2ccccc2CC1C(F)(F)F
InChIKey: NYKHDMUWBHMVPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 243.18, ALogP 3.04, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: DMNUGIDNJBMWAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.53, ALogP 5.07, HBA 5, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CC4)cc3)ccn2)cn1)NO
InChIKey: RDDZIUQONLHGRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 1542.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 478.55, ALogP 4.48, HBA 7, HBD 4, PSA 130.4, QED 0.17
Compound (SMILES): O=C(Nc1nc(CN2CCOCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: ZGQCEFVKRZEGOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor F876L/Y877A mutant in human PC-3 cells transfected with ARR2PB-Luc by dual-luciferase reporter assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.88, ALogP 2.95, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(-c4nccs4)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DZWAKYMEAFALGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.63, ALogP 4.96, HBA 8, HBD 3, PSA 141.23, QED 0.26
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](CCN(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LIPXPWGLMWMAOF-HPUNYJORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CCO)c(C)nc21
InChIKey: IIOYLRMQIHVTCK-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.4, ALogP 0.49, HBA 8, HBD 4, PSA 149.39, QED 0.52
Compound (SMILES): CCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: YSKVFYPQHMFGBC-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 4.4, HBA 9, HBD 0, PSA 85.76, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-DTYRKTEASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12D mutant (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2186.55