lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cn2)cc1C
InChIKey: DLERKMXBZOFRSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 435.51, ALogP 3.84, HBA 5, HBD 2, PSA 105.23, QED 0.57
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C1=O
InChIKey: GIGBAUGHSMLVHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 437.52, ALogP 2.48, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: WCYQFCAPEGQXKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 358.85, ALogP 4.68, HBA 5, HBD 3, PSA 80.04, QED 0.63
Compound (SMILES): C=CCOc1ccc(CCNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: LVJAAOQRLYSOSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.37
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CC3CCCCC3)c(O)cc2O)cc1
InChIKey: PSCYSIFAQMCONA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.47, ALogP 5.08, HBA 5, HBD 2, PSA 67.51, QED 0.65
Compound (SMILES): O=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SYSIOUCDPFMVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.77, ALogP 1.92, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): CC(C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: OBIRHHLOYOHQCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCOCC4)c3c2)CC1
InChIKey: DULLLGQQTOXGAQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 557.65, ALogP 5.63, HBA 7, HBD 2, PSA 74.24, QED 0.28
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1OC
InChIKey: QVATYEBFUYGBFC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 4.09, HBA 6, HBD 2, PSA 76.74, QED 0.72
Compound (SMILES): Fc1cccc(OC2CC2)c1-c1ccncc1-n1cncc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RVTILOOTFJXNAJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.41, ALogP 7.32, HBA 4, HBD 0, PSA 39.94, QED 0.27
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: KVWRNHZPJPEOBK-UWXQCODUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1018.07
Compound (SMILES): CC(=O)NS(=O)(=O)CCC(=O)N1CC(C(=O)Nc2ccc(C)nc2OC(F)F)(c2ccccc2C(C)C)C1
InChIKey: PECBGJGOCSRRKP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 552.6, ALogP 2.69, HBA 7, HBD 2, PSA 134.77, QED 0.46
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: JOPQDQBLBCRZES-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.51, ALogP 4.12, HBA 7, HBD 3, PSA 106.49, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)[C@@](C)(O)CN2CC3CC(C2)N3c2ccc(C#N)cc2)cnc1C#N
InChIKey: GXHFHSOMCRAPOZ-XPJNUEMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.49, ALogP 1.79, HBA 7, HBD 2, PSA 116.28, QED 0.76
Compound (SMILES): CNC(=O)c1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: KWTIGUCBWQWAAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 460.93, ALogP 3.68, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): CCCN(Cc1ccc(OCc2ccccc2)cc1)C(C)CCc1ccccc1
InChIKey: WDDCVCJSDHNBFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.57, ALogP 6.5, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CC2)c(C(=O)NC)c1O
InChIKey: JWAGKYUPALWLME-GOEBONIOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc(Br)c(OC)c(CC(=O)O)c2n1
InChIKey: SJXFJMKMKAUUQT-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 661.46, ALogP 3.72, HBA 10, HBD 1, PSA 170.87, QED 0.23
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: WMSVKCBXAUZFAL-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.52, ALogP 1.63, HBA 11, HBD 2, PSA 119.04, QED 0.41
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O
InChIKey: IXTRHVKNNCAPDT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 MPro assessed as inhibition constant
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.35, ALogP 2.51, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)=NNC(=O)COc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: USPOVWSTNSBZKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 570.61, ALogP 2.89, HBA 12, HBD 1, PSA 151.43, QED 0.14
Compound (SMILES): O=C(CN1C(=O)[C@H](NC(=O)c2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: GWZOQIZRODZXML-ALGPGZRESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 570.6, ALogP 1.55, HBA 7, HBD 3, PSA 145.35, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(F)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MYBXFFKLIMNOJC-FEEUUYKBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 596.8, ALogP 9.23, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CCERCNNVCGSWLY-YBVCECKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 868.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cnc3ccccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GIACLQRORTWIRB-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.35
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: BMEXUFQWAIJXNV-PKFCDNJMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of N-terminal hexa-histidine full-length human ARG1 extracted from Escherichia coli BL21 (DE3) Rosetta competent cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.24
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C)c1
InChIKey: HOJIAAAIWQKYSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.32, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC1CC(C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)C1
InChIKey: JBCSGBRMTNJRHW-QJXZXWJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.5, ALogP 0.73, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(Cc1ccncc1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: IXAMHFXDTBTMQU-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: BUKOXPGUCJWGKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.55, ALogP 1.58, HBA 7, HBD 2, PSA 156.96, QED 0.43
Compound (SMILES): C[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: ZGMKDXQXTMYRAS-JPVKTXQWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.5, ALogP 4.91, HBA 4, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3cc(C(C)(C)C)on3)ccc21
InChIKey: NCLAZUCHGGRSNT-ZSOIEALJSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 406.45, ALogP 4.14, HBA 5, HBD 4, PSA 124.94, QED 0.49
Compound (SMILES): Cl.O=C1COc2c(C(O)CNC3CC3)ccc(O)c2N1
InChIKey: PEQIFURKWOQHHX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.02239 nM (pChEMBL 10.649999618530273)
Descriptors: MW 264.28, ALogP 0.51, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](O)c1ccccc1
InChIKey: SHKGTKFOIZKKTQ-UMKNAPPCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.58, ALogP 4.87, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)Sc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: BANZDIKEGIYISS-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 662.24, ALogP 7.26, HBA 9, HBD 1, PSA 93.98, QED 0.15
Compound (SMILES): O=C(CO)N1CC[C@@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-OAQYLSRUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS assessed as dissociation constant measured upto 240 secs by surface plasmon resonance assay
Measurement: Kd = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1
InChIKey: WMMSRQZNLLCADR-YVLHZVERSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 48120 nM (pChEMBL 4.320000171661377)
Descriptors: MW 400.41, ALogP 3.85, HBA 7, HBD 0, PSA 98.98, QED 0.41
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4c(F)cccc4OC)c(C=O)nc23)ncc1C#N
InChIKey: YNDIZVSRTQUFGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 502.51, ALogP 3.78, HBA 9, HBD 2, PSA 131.16, QED 0.26
Compound (SMILES): CNCc1cccc(NCc2ccc(-c3ccc(C(=O)O)c(O)c3)o2)c1
InChIKey: OBNSUPWSKXFRJB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate by Michaelis-menten equation based analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(Br)cc2)c(N)n1
InChIKey: MYLOWCZPCWNWDO-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 353.18, ALogP 1.39, HBA 7, HBD 3, PSA 146.98, QED 0.56
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: VQWGNNAHPDMQEY-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.59, ALogP 6.03, HBA 7, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): CC[C@](C)(NC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: RCNIWQMULSQLKR-NRFANRHFSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 403.49, ALogP 2.99, HBA 9, HBD 3, PSA 119.46, QED 0.45
Compound (SMILES): COc1ccccc1C1OCCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: OKYUUZGIPBXVFQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 616.14, ALogP 5.84, HBA 7, HBD 0, PSA 119.29, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cc2ccc(=O)[nH]n2)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OLNVDHYNIITNFG-SXCOYPSKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.46
Compound (SMILES): O=C(O)CCCSc1nccc(Nc2ccc(C3CC3)c3ccccc23)n1
InChIKey: NXJMSLMEVNPOJS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.49, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.32
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccc(F)c(F)c1)CC2
InChIKey: NYWXBVQLNIHKQQ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.41, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: IRLOWOFOTVYBRR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 586.98, ALogP 6.45, HBA 3, HBD 1, PSA 50.44, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1C1CCCCC1
InChIKey: NESJQAVIXSEFAI-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.22
Compound (SMILES): CC(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C(=O)NCc2cccc(-c3nccs3)c2)c1
InChIKey: SDLZBVQQJBEMIL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.51, ALogP 5.28, HBA 5, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: FJRGWPSRBRYYBZ-OOCKOLEWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.4, ALogP 2.18, HBA 5, HBD 1, PSA 85, QED 0.34
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3[nH]ccc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: CLXZDXBRVPMXGK-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.46, ALogP 2.6, HBA 4, HBD 3, PSA 121.18, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(OC)cc1OC
InChIKey: HEDMOKXPKLNHRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.44, ALogP 3.99, HBA 6, HBD 1, PSA 90.39, QED 0.73
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc[nH]c1
InChIKey: PNLHFXHHJFOJLK-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.37, ALogP 4.36, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1OC
InChIKey: IFDZQQCWFHOHIY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.24
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: SRHRLXJWAANTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.37, ALogP 0.52, HBA 5, HBD 3, PSA 127.59, QED 0.69
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIKey: GBKQDFGJZRECHB-YVLHZVERSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 82240 nM (pChEMBL 4.079999923706055)
Descriptors: MW 334.4, ALogP 4.4, HBA 3, HBD 1, PSA 53.17, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: DYQJTPDRPZDTEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 28220 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.37, ALogP 4.41, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(C)c(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NJVVRZIAIPWNGX-RHDCXTLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 787.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 604.79, ALogP 6.96, HBA 5, HBD 1, PSA 60.03, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C(=O)OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C2=O)cc1
InChIKey: NWJXARUPJKRXGM-CEUNXORHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 658.14, ALogP 4.68, HBA 8, HBD 2, PSA 151.47, QED 0.2
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: CMIRYEYYRRGPKG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): O=c1nc(NCC2CCCCC2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: OFPRTLVAEZLHFV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.32, HBA 4, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1cccc2ccccc12
InChIKey: GWNHGXUAHVPJPQ-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 383.43, ALogP 2.83, HBA 4, HBD 2, PSA 100.54, QED 0.61
Compound (SMILES): C=CCc1cccc(-c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)c1OC(C)=O
InChIKey: LTAKRXMRANYHGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 measured after 5 mins by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 7.37, HBA 3, HBD 1, PSA 54.98, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)C(CC(=O)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)C(Cc2cn(C)c4ccccc24)NC(=O)[C@H](C)N(C)C1=O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: UKKDNFDWAMKFIR-SFQYOCGDSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1894.26
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4cncnc4)c3)c2=O)n[nH]c1=O
InChIKey: YJPWDPYGOOJDLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.82, ALogP 3.24, HBA 8, HBD 1, PSA 107.69, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIKey: MKLLTKVTHPSLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.77, ALogP 3.18, HBA 6, HBD 1, PSA 103.6, QED 0.33
Compound (SMILES): CC1CCc2ccccc2N1c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: VSHRUVTVHBXYMH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.8, ALogP 3.46, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: VKNJKIKPYBUZLM-FTMWVPAESA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of tert-butyl 2-(4-((3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamoyl)benzamido)-3a,6,7,7a-tetrahydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate from aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 961.18, ALogP 4.69, HBA 14, HBD 5, PSA 230.72, QED 0.09
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncnc3C2)c2nc(C)c(C)nc21
InChIKey: KVQPEAZXSIHKKO-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 127.98, QED 0.5
Compound (SMILES): C[C@H]1CC[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: WOYROHAMDDQRBO-SUMWQHHRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.42, ALogP 2.12, HBA 4, HBD 2, PSA 105.39, QED 0.81
Compound (SMILES): Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nnc(C)n1-2
InChIKey: KJUVKZGGNMBSAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 428.5, ALogP 3.46, HBA 9, HBD 1, PSA 93.88, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)COCCCCCCCCNC(=O)c1cccc(Oc2ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn2)c1
InChIKey: REPVADPGEKUBFD-MIPIYVSPSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1022.22
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2cccc(Cl)c2)c(N)n1
InChIKey: DICHSIWOPGUJDM-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 414.85, ALogP 2.86, HBA 8, HBD 3, PSA 156.21, QED 0.39
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(C3=CCOCC3)cc12
InChIKey: VQKTXZYRUPHRCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 326.44, ALogP 3.78, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): CC[C@@H](Nc1cc(N2CCN(C(C)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: LGEKGVBDPPRGIW-HSZRJFAPSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.59, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1
InChIKey: GESFTHOQEORIQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.55, ALogP 3.68, HBA 6, HBD 2, PSA 115.04, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(=O)CCCC)cc1O
InChIKey: BQKGPRINCDCBDJ-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 328.45, ALogP 5.49, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(N5CCN(C)CC5)nc4)cc3c21
InChIKey: JDTOXULKPIRGSY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.52, ALogP 3.42, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(OC(C)C)ccc34)nn2)nc(N)n1
InChIKey: UDQHEQWDJYDLBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 3852.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.53, ALogP 4.48, HBA 8, HBD 2, PSA 131.32, QED 0.38
Compound (SMILES): C=C(C)CNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OFHMOGRCYFYVCL-GARWMGFYSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 804.07, ALogP 3.98, HBA 11, HBD 7, PSA 187.4, QED 0.13
Compound (SMILES): Cc1cc(C)cc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: GYQCNKSOZBDVDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.79, ALogP 3.37, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: VZYLJPXOWJKLPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.43, ALogP 1.8, HBA 5, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): CP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: KOBLEPSVVLTMLE-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.49, ALogP 4.39, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)C2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: FKIAFESJKZIWHD-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 493.35, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: HMCHCIOQCFMLED-XAHGZOFNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.54, ALogP 1.48, HBA 5, HBD 3, PSA 120.6, QED 0.53
Compound (SMILES): CC(=O)/C=C1\Sc2ccccc2N1CCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: GIIPCVVLYLMSBC-MTXKMWOKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.38, ALogP 2.59, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: WLBPIUJUCNFESZ-ZPAIUJLCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 4224.61
Compound (SMILES): Cc1cc(OCc2cccc(C(F)F)c2)cc2oc(=O)c(CC(=O)O)c(C)c12
InChIKey: LRZUWAFUVKBRJO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 388.37, ALogP 4.55, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccccc3)ccc(O)c2N1
InChIKey: KGDCURCMXXAQPA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 328.37, ALogP 1.59, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): Cc1nn(C(C)c2nn(Cc3ccccn3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: STGXMPHZVLXAGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.89, ALogP 3.77, HBA 8, HBD 1, PSA 100.33, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)N2CCCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)C2)CC1
InChIKey: AJMJIKBKAJCTPU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 614.18, ALogP 5.93, HBA 6, HBD 0, PSA 88.62, QED 0.39
Compound (SMILES): COCC(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3cccc(F)c3)cn4C)ccn2n1
InChIKey: LJHXCRBSSGUTIL-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.53, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(=O)O
InChIKey: HIXJJAIZTTUADN-SQYBQQIASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 4607.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: XKSIXVYJDJXBPQ-WBHYNMRESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1052.32