lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1O
InChIKey: WFKVQXPBQFZREB-VXLYETTFSA-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 measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 403.49, ALogP 3.37, HBA 8, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3)CC2)nc1
InChIKey: CLWKBFQPPQNENW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.49, ALogP 2.57, HBA 6, HBD 3, PSA 97.38, QED 0.46
Compound (SMILES): COc1ccccc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: PFPUXRWWYPANOO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): Nc1cc([C@H](CCCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: LMOGAFYXZVTWSB-QGZVFWFLSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.43, ALogP 4.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: HIPCYTRMIFAFGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)F
InChIKey: LKIGFTVCOVDMIC-MYYSRTQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.52, ALogP 3.84, HBA 5, HBD 1, PSA 57.28, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIKey: MCKVVSGRVQMFEY-UILWBTOOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 4.76, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1
InChIKey: QGVGRVIBOJVENZ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): NC(=O)c1ccccc1Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: IBHOTNCJTRATHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ALFCHQITUJBNBS-LADGPHEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.59, ALogP 4.69, HBA 4, HBD 1, PSA 77.92, QED 0.5
Compound (SMILES): CN1CCN(CCCNc2ncc3cc4cnccc4c(N)c3n2)CC1
InChIKey: NATLOXGWVZDAHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.46, ALogP 1.81, HBA 7, HBD 2, PSA 83.2, QED 0.41
Compound (SMILES): C[C@H](O)COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: DGUJFZGHWXTQGW-INIZCTEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.54, ALogP 3.96, HBA 7, HBD 1, PSA 72.14, QED 0.49
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(OC(=O)N4CCOCC4)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1
InChIKey: ZOUMYMQPCYFGEJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 609.59, ALogP 2.95, HBA 11, HBD 0, PSA 146.52, QED 0.43
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIKey: NHDHOZYKTMAVEE-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.02, ALogP 4.68, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4C[C@H]5C[C@@H]4CO5)cc2C3)oc(N2CCOCC2)c1
InChIKey: FMAIGHDZPIKVKX-ZJSXRUAMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.64, ALogP 4.05, HBA 8, HBD 0, PSA 64.38, QED 0.38
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1)C1CCCCC1
InChIKey: YTMGHAZUHBYZHH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 430.56, ALogP 4.37, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: BNTRGXQGSZZFCB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 357.41, ALogP 2.61, HBA 6, HBD 2, PSA 95.78, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)cc1
InChIKey: SRUXNSXPUPXHIK-FNZWTVRRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 584.71, ALogP 3.45, HBA 5, HBD 4, PSA 133.47, QED 0.27
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccccc4)c3)C[C@H]2C1
InChIKey: MNWMZSHCGKEXJR-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.53, ALogP 5.22, HBA 5, HBD 1, PSA 70.84, QED 0.45
Compound (SMILES): CCc1nc2c(-c3ccnc(OC)c3)cnn2cc1OC
InChIKey: FBQRDQOHCIWKGC-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.32, ALogP 2.37, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: XRLWIGUUSSYUSI-ZDXCBNKRSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization preincubated for 2 hrs with LPS and 30 mins with cRGD followed by compound addition by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2043.42
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1
InChIKey: GXYPLAWPRXQOLU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction in IL2 level pretreated for 30 mins followed by PMA-stimulation measured after 5.5 hr by human IL-2 promoter driven bioluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.31, ALogP 3.55, HBA 9, HBD 2, PSA 124.15, QED 0.46
Compound (SMILES): c1csc(-c2cnc3c4cccnc4nn3c2)c1
InChIKey: CPAFEFBUZJTKTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: YDBHYROCBRFPCV-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.46, ALogP 2.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIKey: PTPQHIJZNQQGCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.4, ALogP 3.68, HBA 6, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-fused RORalpha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(Cl)cc2)c2nonc12
InChIKey: POAFQZBOKZVXAM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.69, ALogP 3.03, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CCCCCCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: SLAYAKCXBUILLY-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.29, ALogP 1.18, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: KPFMOUUROBVSGI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WRDWCHVWULRSLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 919.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 366.44, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): CC(C)[C@H](C[C@H]1SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: JIWDAZJAHHBDEK-OXJNMPFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.5, ALogP 4.82, HBA 4, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4C)CC[C@]3(C)CC[C@]12C
InChIKey: QLWZDYWPUMSMAC-SUNMMQDUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 554.77, ALogP 8.66, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1)C1CC1
InChIKey: DDHJETPJICMDHE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.55, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=c1[nH]nc(-c2cccc(C(F)F)c2)o1
InChIKey: RCLFYANMOKILQT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 212.16, ALogP 1.97, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)NC1(C#N)CC1
InChIKey: TXNDJCXNKMIHRP-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.53, ALogP 3.22, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIKey: XEXZHTMEICBSBN-GICMACPYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 374.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1
InChIKey: ALIURTYZQYAYDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.02, ALogP 5.66, HBA 7, HBD 3, PSA 99.25, QED 0.31
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccnc7)cncc6[nH]5)c4n3)c2)C1
InChIKey: RSJOXHXTPXYUGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.54, ALogP 5.47, HBA 6, HBD 2, PSA 99.27, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1CC[C@H](C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: ZUQBYJDYCBEATA-HDJSIYSDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.32, ALogP 4.8, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): Nc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)cn2)c1Cl
InChIKey: CQASZSQCUYWGME-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.94, ALogP 3.36, HBA 7, HBD 2, PSA 93.95, QED 0.83
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]cc4C#Cc4cncc(OC5CCNCC5)c4)nc23)c1
InChIKey: RVRKXCLGPUNFPE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.52, ALogP 4.08, HBA 6, HBD 3, PSA 104.4, QED 0.34
Compound (SMILES): COc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C(=O)O)=NCC1
InChIKey: ARHMVMKIRPRSJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 368.82, ALogP 3.78, HBA 4, HBD 1, PSA 63.82, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IDNHSICEMKTUAB-NLVDHLGFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1646.91
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HWGGKSUESBGTAA-UMYBCCRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 445.52, ALogP 0.51, HBA 7, HBD 4, PSA 134.35, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1
InChIKey: JCZAUBCLCFIOLN-AWEZNQCLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.38, ALogP 2.15, HBA 6, HBD 0, PSA 72.62, QED 0.73
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIKey: ZMKWHQJUHAUIFS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.41, ALogP 4.05, HBA 4, HBD 1, PSA 78.25, QED 0.74
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(CO)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: SSQSXISQRCWETH-RUCARUNLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.57, ALogP 3.39, HBA 7, HBD 4, PSA 120.24, QED 0.47
Compound (SMILES): CCNc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: MHUNXTCTIMUGPZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.78, ALogP 4.83, HBA 3, HBD 4, PSA 77.15, QED 0.53
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: UVRSTTKJPOUOQH-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.93, ALogP 8.31, HBA 1, HBD 2, PSA 53.09, QED 0.21
Compound (SMILES): Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccccc3)c2c1.[Br-]
InChIKey: CVUZJARIIHMFEI-UHFFFAOYSA-M
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Binding affinity to human CKbeta assessed as dissociation constant by spectroflurometry
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 351.9, ALogP 5.21, HBA 1, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIKey: CBVSQGKWBDWFHM-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 381.35, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIKey: JOHZPMNOKLTTTM-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.42, ALogP 2.28, HBA 9, HBD 2, PSA 137.55, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YTKAFKXVZBIBGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.49, ALogP 0.91, HBA 6, HBD 4, PSA 156.69, QED 0.49
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2c(F)cc(F)cc21
InChIKey: DYHUHIAITPIDLZ-FGZHOGPDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR ligand binding domain incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 406.43, ALogP 4.32, HBA 2, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CO[C@@H]1[C@@H](O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSJFVOAURBIGTC-GNIPNZNASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.5, ALogP 4.13, HBA 6, HBD 2, PSA 77.65, QED 0.4
Compound (SMILES): C[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1
InChIKey: WFACESJCRDGXRJ-HNNXBMFYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 418.93, ALogP 5.75, HBA 5, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: QWKJONKITDUSDD-YYADALCUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 525.56, ALogP 2.05, HBA 8, HBD 2, PSA 165.97, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCCCC2)c1=O
InChIKey: ZHDPCEDWVBEHRX-WXVAWEFUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.66, ALogP 4.71, HBA 6, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccccc1
InChIKey: ZYOFNMPBJCPWJW-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 6.47, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cn(C)nn3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: YNMOKWHHWDXEFZ-HOTGVXAUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.57, ALogP 3.26, HBA 12, HBD 3, PSA 132.13, QED 0.34
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cc(Cl)ccc1Cl
InChIKey: RAZCHHKYEOCEJP-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.38, ALogP 7.94, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: HGADSNNQOFDZDI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.58, ALogP 5.64, HBA 5, HBD 1, PSA 51.71, QED 0.32
Compound (SMILES): O=C(O)C1CCCN1C(=O)CCN1CCCc2ccccc21
InChIKey: PJWHESRYVASPCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.37, ALogP 1.9, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: IUMIWRMQDWJGNU-IDIMAXLMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2935.31
Compound (SMILES): COCCS(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccccc3)N2)c1O
InChIKey: DYFXQMZMYIFFKC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.88, ALogP 2.1, HBA 7, HBD 3, PSA 117.09, QED 0.61
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cccc(F)c1
InChIKey: OYECHCQRUDNDTI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: KUFBHTSQDQVKLS-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 483.53, ALogP 4.78, HBA 6, HBD 2, PSA 85.61, QED 0.59
Compound (SMILES): CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: OSILWVXKFRDCIL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 329.36, ALogP 1.23, HBA 7, HBD 2, PSA 94.06, QED 0.63
Compound (SMILES): CCCC[C@H](CN)Nc1nc(N)nc2cccnc12
InChIKey: ATFVZNWHRHNNNN-SECBINFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.35, ALogP 1.54, HBA 6, HBD 3, PSA 102.74, QED 0.73
Compound (SMILES): Fc1ccc(CNc2nc(Cl)nc3cc(-c4cccs4)ccc23)cc1F
InChIKey: IIFSHMRLQNEOMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.84, ALogP 5.9, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cnc(C)cn3c2=O)cc1
InChIKey: DAEYHMKWNKIYFC-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 325.37, ALogP 1.39, HBA 6, HBD 1, PSA 81.29, QED 0.79
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: RYBCPRABHVSVDN-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 653.63, ALogP 5.31, HBA 7, HBD 1, PSA 117.11, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CC[C@H](Cn3c(=O)c4c(C)cccc4n(Cc4cccc(C(F)(F)F)c4C#N)c3=O)CC2)cn1
InChIKey: HOSHPNDTAUJRNF-HZCBDIJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.62, ALogP 5.56, HBA 7, HBD 1, PSA 109.78, QED 0.32
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-DFFLPILJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): Cc1cccc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: HCMDTJKJOPROCK-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.26, HBA 4, HBD 1, PSA 60.83, QED 0.7
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(O)ccc12
InChIKey: HKRJMFZJHJZRJJ-ZCOUFJIGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]-PDBu from PKCdelta C1B domain in CD-1 mouse brain cytosol
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 554.68, ALogP 5.19, HBA 8, HBD 2, PSA 111.52, QED 0.37
Compound (SMILES): O=P(O)(O)c1c2c(c(P(=O)(O)O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21
InChIKey: WWDNUOWSRJTGEQ-FCODNRGNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein (1-140 residues) expressed in Escherichia coli BL21(DE3) assessed as second dissociation constant by mass-spectrometry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 694.66, ALogP 7.22, HBA 2, HBD 4, PSA 115.06, QED 0.15
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(C(=O)O)c3)oc12
InChIKey: CRLCUIGNIXBPIV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.38, ALogP 3.73, HBA 7, HBD 1, PSA 108.09, QED 0.5
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6cnccc6[nH]5)c4n3)c2)C1
InChIKey: SUTNENZRJYKUCC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.45, ALogP 4.4, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CCOC(=O)C(CC(C)C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: VWCFLJSZVPXXPB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 2.66, HBA 10, HBD 1, PSA 112.37, QED 0.47
Compound (SMILES): O=C(O)CSc1ncnc2sc(-c3cc4ccccc4s3)cc12
InChIKey: RRIRDIKTUQVZCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli by KINOMEscan scanMAX assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.47, ALogP 4.75, HBA 6, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): C[C@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIKey: AMVSPCWTSDZDPI-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.43, ALogP 3.29, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)nc45)cc23)CC1
InChIKey: RAHJKORHPROBCB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.61, ALogP 4.57, HBA 7, HBD 3, PSA 118.72, QED 0.3
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HTDWCWRHHQCVJF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.32, ALogP 3.55, HBA 3, HBD 2, PSA 69.64, QED 0.26
Compound (SMILES): Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)nccc4[nH]3)c2c1
InChIKey: GFVYCQCDDPCRJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: IQFVZJHGVZQCBU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.07, ALogP 2.69, HBA 4, HBD 5, PSA 139.97, QED 0.37
Compound (SMILES): CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIKey: BFXPDORMGAUHQH-MWSTZMHHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 445.52, ALogP 2.38, HBA 7, HBD 4, PSA 138.46, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: QWJMNPDDOAZFGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 478.67, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: CDVJLYDZKYPQJI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 582.62, ALogP 3.14, HBA 8, HBD 5, PSA 179.8, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccccc4)cc(C)nc23)c1Cl
InChIKey: XXFPOXWEQFIXBD-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 584.53, ALogP 6, HBA 5, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCCC1CO
InChIKey: PFCGTKRNMJTXQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.42, ALogP 2.2, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: FRDBOKZCEYIMRM-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZDNHCUQBZWIOGL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 539.57, ALogP 6.55, HBA 5, HBD 3, PSA 112.24, QED 0.22
Compound (SMILES): CC(C)COc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: BFCAOMYRYULDBS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.46, ALogP 3.24, HBA 6, HBD 2, PSA 95.78, QED 0.82
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1
InChIKey: KSHSNOKCQHFRAX-OCCSQVGLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 416.43, ALogP 2.8, HBA 6, HBD 2, PSA 86, QED 0.68
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: CAIWEONUNYLADN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.5, ALogP 2.35, HBA 11, HBD 3, PSA 167.49, QED 0.22
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)n3)cc12
InChIKey: OALOIHPPRINPBM-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 462.52, ALogP 1.25, HBA 11, HBD 4, PSA 149.31, QED 0.33