lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MYNHPSFRDBKPHQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.49, ALogP 3.43, HBA 9, HBD 2, PSA 106.01, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: TYPPUHKCJFVESM-AQCYYTIQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at nAChR alpha7 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by choline addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1747.04
Compound (SMILES): CC(C)c1cccc2c1N=C(C(=O)O)C2c1ccc(CS(C)(=O)=O)c(Cl)c1
InChIKey: RUSLTQLNAFCZJP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.9, ALogP 4.31, HBA 4, HBD 1, PSA 83.8, QED 0.8
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: CEUSZBDWOAZEBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 396.38, ALogP 0.45, HBA 5, HBD 2, PSA 104.27, QED 0.67
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1c(=O)c(N1CCCC1=O)cn2[C@@H]1[C@@H]2CN[C@H]1C2)[C@H]1CCCN1C
InChIKey: CBJSJSQDHVGNEQ-YTANFLETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 703.65, ALogP 6.64, HBA 8, HBD 1, PSA 103.49, QED 0.21
Compound (SMILES): CN1CCNCC12CCCC2
InChIKey: QTTCFJXNEWPIQU-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to biotinylated SOS2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 430000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 154.26, ALogP 0.83, HBA 2, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): Cc1ccc(F)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: SSYDFQIYUKDMQD-KBPBESRZSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.39, ALogP 3.14, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): O=C(/C=C/CO)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(Cl)c23)C1
InChIKey: OTGMINCKHGEJQA-OWOJBTEDSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.82, ALogP 3.45, HBA 6, HBD 1, PSA 80.48, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CC5CCC5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: AXJQYJGKIJOWPN-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.6, ALogP 0.41, HBA 11, HBD 4, PSA 156.58, QED 0.37
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WRIUYTRRZXXXFN-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.55, ALogP 3.24, HBA 9, HBD 2, PSA 137.49, QED 0.39
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: HUZHUCCIFMNHFH-GHRIWEEISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.73, ALogP 4.68, HBA 6, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: FPKOZDAEKIZYNU-QFIPXVFZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 529.59, ALogP 3.87, HBA 7, HBD 4, PSA 164.15, QED 0.27
Compound (SMILES): CNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: JXEKFWXRNITVMX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: GCVICSIJFQUEIL-KNXIQCGSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.4, ALogP 3.8, HBA 6, HBD 1, PSA 94.83, QED 0.6
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: BTXUOKGSNSBXMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.78, ALogP 3.98, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: ZHEUSEZPXXZXEX-MDTIVVSESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.43, ALogP 5.34, HBA 5, HBD 2, PSA 89.07, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: XAZFECXJTZEKQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 361.4, ALogP 3.11, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1cc(Br)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: JNBZYWYMAYTPOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.26, ALogP 3.38, HBA 7, HBD 2, PSA 111.86, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(N)=O)cc1
InChIKey: FIXNRPOVNLVMMR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.61, ALogP 2.34, HBA 10, HBD 4, PSA 198.48, QED 0.18
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: OGXNITFFRCUOPE-XHCCPWGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 499.6, ALogP 4.58, HBA 5, HBD 2, PSA 58.75, QED 0.38
Compound (SMILES): COc1ccccc1CNc1cnc(C(=O)O)cc1C(=O)O
InChIKey: RQJVIWJRWILRPU-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): N#CC(C#N)=C/C=C/c1cccc2ccn(Cc3ccccc3)c12
InChIKey: BOLLXFUEVRCEAN-RUDMXATFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1
InChIKey: ISIXTEBAUAVHHA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.49, ALogP 0.98, HBA 9, HBD 1, PSA 89.14, QED 0.82
Compound (SMILES): C#CCN(C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12)C(C)C
InChIKey: GAIKGEKRGGHCMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 5354 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.6, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3ccc(Nc4nccc(N5CCN(C(=O)c6ccccc6)CC5)n4)cc3)nc12
InChIKey: NKXXNFCDLROXMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 561.61, ALogP 3.41, HBA 8, HBD 4, PSA 162.23, QED 0.23
Compound (SMILES): [3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IKIXIHKSLXKYOB-HMLABCRHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]-(9S,12S,15S,19R,E)-4-amino-N-((S)-1-(((S)-1-(((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-15-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-2,11,14,17,20-pentaoxo-19-(4-(propanamido-2,3-t2)butanamido)-1,3,5,10,13,16,21-heptaazacyclopentacos-3-ene-9-carboxamide from human Y4R expressed in CHO cells coexpressing Gqi5-mtAEQ under hypotonic sodium free buffer condition
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1860.25
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccn(C)n2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: JASZXNKDDQMTQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.49, ALogP 5.21, HBA 6, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: DMTXVXQTQRVQHI-VVPMANEYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.46, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(N)=O)C4)cc1F)(C3)C2
InChIKey: BRXWAKPJRWGLFA-LXALKUJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 456.61, ALogP 4.39, HBA 3, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZWUZQGWZVAEYAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 647.64, ALogP 7.5, HBA 10, HBD 1, PSA 110.14, QED 0.12
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(=O)NC(CO)CO)CC4)cc1F)(C3)C2
InChIKey: HWJQTNBZUZKTCJ-QABPAKMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 530.69, ALogP 3.38, HBA 5, HBD 5, PSA 113.93, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)(F)F)nc4)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: PMXBUZBDKXFIJP-XUHFEKCNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 544.98, ALogP 4.24, HBA 6, HBD 2, PSA 112.45, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(N4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CPPKXSQKLCJLNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 434.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 507.57, ALogP 3.54, HBA 10, HBD 3, PSA 118.04, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: QYHLFIWGLVWPSH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.94, ALogP 4.5, HBA 6, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCOCCN)c3)oc12
InChIKey: XEFZSLVMWYLTMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 = 1060.93 nM (pChEMBL 5.96999979019165)
Descriptors: MW 540.54, ALogP 3.71, HBA 9, HBD 2, PSA 131.48, QED 0.2
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNCc4ccncc4)cc3OC)c12
InChIKey: MPOBUAPSSPWCQR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.56, ALogP 3.36, HBA 9, HBD 3, PSA 115.8, QED 0.3
Compound (SMILES): Fc1ccc(CC2CCN(CC#Cc3ccc4cn[nH]c4c3)CC2)cc1
InChIKey: NZCJQGRNQXUFHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(Br)cc1
InChIKey: OMBFPRVEHVXVSY-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Mixed type inhibition of DPP4 (unknown origin) using varying concentrations of GP-BAN as substrate assessed as inhibition constant
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 367.63, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: JGPPAABCUOMAQN-PGWJBFNOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 537.54, ALogP 6.56, HBA 4, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccc2ccccc2c1
InChIKey: ZRUABSTURMZVPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5152.29 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.1, ALogP 5.02, HBA 7, HBD 6, PSA 140.3, QED 0.1
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
InChIKey: RESICFNPLNQAOX-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cells incubated for 2.5 hrs by HTRF analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.85, ALogP 3.27, HBA 8, HBD 3, PSA 131, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])OC1
InChIKey: AWGQQZVAXXLVMT-BDPCEMNPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1039.65
Compound (SMILES): CC(C)C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: JJBCWWGLFWYYKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.37, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ncc[nH]1
InChIKey: JRHXSWJINOISDM-SXGWCWSVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-ZDUSSCGKSA-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 = 178.9 nM (pChEMBL 6.75)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CO[C@H]1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: CIEDQRFRRJHOSA-FIMUYXNPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: MFKVBNVVQUCKMW-WFJHJUOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2144.54
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CCC7(CC6)CC(Nc6cccc8c6C(=O)N(C6CCC(=O)NC6=O)C8=O)C7)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: CLMAGEKQBJFDQU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 875.99, ALogP 5.31, HBA 12, HBD 2, PSA 189.03, QED 0.2
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(SC)n12
InChIKey: USKSRROUIHCFBI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 2.68, HBA 7, HBD 0, PSA 48.65, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cc(C(=O)NCc4ccc(C(=O)NO)cc4)ccn3)cc2)CC1
InChIKey: PVCBHRYFZHGKKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 560.65, ALogP 4.82, HBA 7, HBD 3, PSA 130.09, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: DJKPSRXYIGPHGN-XUSCSWOFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 817.28, ALogP 2.11, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): COc1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: CXJRLPNYPZHVTC-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.71, ALogP 4.61, HBA 9, HBD 3, PSA 126.88, QED 0.28
Compound (SMILES): CCCC[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ULBOXCVDXKITNH-VWYCJHECSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 272.35, ALogP 0.03, HBA 5, HBD 2, PSA 92.86, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MYUITEJWJZHTBH-HNBLRUEUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1136.33
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: MSYBIEBHXGMMAQ-NRFANRHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.52, ALogP 4.19, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1C
InChIKey: ZIPFPFPPUDIZGH-DISPHTKASA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCCNC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: DFBXATAQNVOAEK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 751.85, ALogP 3.01, HBA 12, HBD 3, PSA 184.21, QED 0.12
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O[C@@H]3O[C@H](CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.[Na+].[Na+]
InChIKey: FUTIJCFLXOYRFA-NYYMJYNKSA-L
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 1 hr by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.84, ALogP 2.77, HBA 10, HBD 6, PSA 200.28, QED 0.15
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(C3=CCCC3)c(C)c2)[C@H]1NC(C)=O
InChIKey: STYSWSFQDOAVHD-ZWEKWIFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.64, ALogP 4.82, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCC(Nc1c(C(=O)O)ccnc1C(=O)O)c1ccccc1
InChIKey: BNDNNMYOLPOMRB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as substrate by SPE-MS analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.31, ALogP 3.04, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SZCIEHFSSUGPDF-GGAORHGYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 4178.3 nM (pChEMBL 5.380000114440918)
Descriptors: MW 584.1, ALogP 3, HBA 8, HBD 7, PSA 160.53, QED 0.12
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3cc(OC)cc(OC)c3)s2)c1
InChIKey: XIHDOHQSLJGWDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 5.12, HBA 5, HBD 0, PSA 36.92, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: CWBIGVLHTJERIK-MRWMWIRPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1890.25
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(F)c4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CAAREILLXDAFRZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@H](N)CC4)n3)cc2)COC1
InChIKey: VPEDGTIAOONCJZ-SHTZXODSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 27.51 nM (pChEMBL 7.559999942779541)
Descriptors: MW 451.49, ALogP 4.34, HBA 7, HBD 3, PSA 94.32, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2c2cccc(O)c2)c(O)c1
InChIKey: AFCCZLSKDRWUQF-GIFXNVAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 410.6, ALogP 6.76, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): O=C(CNc1cc(-c2cccnc2)cc(N2CCN(c3ccc(F)cc3)CC2)c1)NO
InChIKey: JZOMIANLDONAOK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.13, HBA 6, HBD 3, PSA 80.73, QED 0.42
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: AJTUPQWXVRWNRO-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)n1
InChIKey: FPSXFLZNLAYRGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 420.48, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)c1
InChIKey: JNHMPWXKLBQIOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.44, ALogP 4.09, HBA 6, HBD 3, PSA 100.28, QED 0.4
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)n12
InChIKey: AIFMZKJWMOSHHH-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 378.35, ALogP 2.7, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CC(Nc1c(C(=O)O)ccnc1C(=O)O)c1ccccc1
InChIKey: FDRUEUIWFFDWNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as substrate by SPE-MS analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP 2.65, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Br)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: OHQLGLWZIVLUOJ-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 620.44, ALogP 2.88, HBA 12, HBD 3, PSA 144.23, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c(O)cn2)cc1
InChIKey: SQTJAKDTFBMTKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 15.94 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.4, ALogP 2.51, HBA 6, HBD 4, PSA 120.78, QED 0.38
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(C4=CCCCC4)c3n2)cc1
InChIKey: DSXMDPPBDZULGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.68, ALogP 5.84, HBA 8, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Cl)nc21
InChIKey: WSHXEBYCQGABNU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.89, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nc2ccccc2o1
InChIKey: WITVTPULXREBRO-AWEZNQCLSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CCC1
InChIKey: BOHCXONLTSULBM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.94, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: XIJWHCUWSWDAQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: AKSARQOBAQZYHA-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N(CCO)CCO)C4)cc1F)(C3)C2
InChIKey: JUHQUUAOYFAGMI-DMTJGRNJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 544.71, ALogP 3.72, HBA 5, HBD 4, PSA 105.14, QED 0.38
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CCCCC1
InChIKey: TXXCICIAECHPQU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 395.47, ALogP 2.04, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): CO[C@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-PHJLPTPPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COc1cccc(Cn2nc(CNCCc3ccc4ccccc4c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: LJWCHGCJMUNFGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 643.19, ALogP 8.46, HBA 7, HBD 1, PSA 70.43, QED 0.14
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RQAHNHUMMCUWMX-AWEZNQCLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.53, ALogP 1.83, HBA 8, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): C1=C(c2nc(-c3cccnc3)no2)CCC1
InChIKey: VVROMAZQNMBRRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 213.24, ALogP 2.7, HBA 4, HBD 0, PSA 51.81, QED 0.77
Compound (SMILES): CCOCCN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: AZHBOAQLADSMQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.38, ALogP 3.15, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)cc(/C=N/O)c3O)CC2)cc1
InChIKey: NSHPPFSRBQWBQE-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 390.83, ALogP 3.08, HBA 7, HBD 2, PSA 102.44, QED 0.35
Compound (SMILES): CC(=O)N(CC#Cc1ccc2nccc(N)c2c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DBMRWHGKMWHFRG-BMZZKGLRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.98, ALogP 2.4, HBA 8, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: SGNCDLWGLSRLPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.33, ALogP 2.12, HBA 11, HBD 2, PSA 198.14, QED 0.34
Compound (SMILES): CN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-AHTGFLRJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54