lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/NC(=S)Nc2ccccc2)n1
InChIKey: ZZPGKCHSCRXXCO-VULFUBBASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 467.65, ALogP 4.98, HBA 8, HBD 3, PSA 79.16, QED 0.15
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cc[nH]c2)n2c(nc3ccccc32)N1
InChIKey: YETOPEKACCIBNV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 517.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.4, ALogP 3.6, HBA 5, HBD 2, PSA 71.94, QED 0.72
Compound (SMILES): CCc1cnc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIKey: RQSQFFCUYPEOCD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 446.54, ALogP 3.34, HBA 10, HBD 0, PSA 94.74, QED 0.43
Compound (SMILES): Cc1ccc(F)c(-n2ncc3c2CCC[C@H]3NC(=O)c2onc3c2CCCC3)c1
InChIKey: QCYACHGROOAKHF-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.45, ALogP 3.99, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)CC1
InChIKey: BKCLSNRUMVXVDA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 507.96, ALogP 4.86, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CCCC1
InChIKey: ZRLPHWQOZNLOMW-NNDBWJOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 623.75, ALogP 3.48, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): NCCN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1
InChIKey: TVIGXEOVBNMTRW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.94, ALogP 2, HBA 6, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: VEASOKIYSIAFLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.48, ALogP 1.84, HBA 9, HBD 1, PSA 99.91, QED 0.5
Compound (SMILES): C[C@H]1C[C@H]2CC(F)(F)C(N)=N[C@@]2(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CO1
InChIKey: QQHWYFAIJDVZQX-PVUDRZGPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.42, ALogP 3.19, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)NC3CCOCC3)CCC2)cc1)c1cccc(Cl)c1
InChIKey: OOIDIBXKCRGNEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.92, ALogP 4.31, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3OC)CC2)c(=O)c2ccccc12
InChIKey: ROKHZSIXMXCVMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.59, ALogP 1.8, HBA 9, HBD 1, PSA 106, QED 0.41
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc2c(c1)CCC2
InChIKey: RVJDMXMFAJSIKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 447.89, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3nnn[nH]3)nccc12
InChIKey: ZBRVXZMZJPEVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.38, ALogP 1.43, HBA 8, HBD 1, PSA 101.94, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: GRSLFLXTVFWXOJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.31, ALogP 3.57, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccsc1
InChIKey: ARWXKCIBVKCPEZ-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 1251.2 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.27, ALogP 3.87, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O
InChIKey: YSSLMLSKYLOHJM-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.47, ALogP 6.91, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCN(c6cccc(C(F)(F)F)c6)CC5)n4)cccc3C2=O)C(=O)N1
InChIKey: DUXOGWVIPNJZCP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) in HEK293 cells cotransfected with eGFP by flow cytometry based mCherry reporter gene analysis
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 622.61, ALogP 2.63, HBA 9, HBD 3, PSA 139.87, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cn2)N1
InChIKey: XUAXUDKRNXFTPI-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.35, ALogP 2.08, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)n1
InChIKey: QGDYFWSKNIXGOV-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LMLIBNUOIWAJFC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 552.66, ALogP 4.85, HBA 7, HBD 2, PSA 114.67, QED 0.29
Compound (SMILES): Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1CN(C)Cc1ccccc1
InChIKey: GWYZTQXRTMPWNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.38, ALogP 4.49, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): COc1ccc(C2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)cc1
InChIKey: DLQCQSHURGAKKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.49, ALogP 4.94, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): Cc1csc(Nc2ncccc2Oc2ccccc2C#N)n1
InChIKey: KPJJEXKLZAXHEE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 308.37, ALogP 4.25, HBA 6, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): CCOC(=O)c1nc2c(C)cccc2c2c1CCC2
InChIKey: YYPVYSFNHHGCMD-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 3.21, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: VBHIKBZBHGDIER-YLLCFIMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 627.83, ALogP 6.87, HBA 6, HBD 1, PSA 58.06, QED 0.19
Compound (SMILES): CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: WZZFUXVTYMYBAM-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 602.11, ALogP 6.9, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): CN(C)CCN(C)c1ccc(C#CC(C)(O)c2nccs2)cc1Nc1ncnc2[nH]ccc12
InChIKey: FYKHSEZDDIMWHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.6, ALogP 3.42, HBA 8, HBD 3, PSA 93.2, QED 0.36
Compound (SMILES): C/C(=N\OC(=O)CCl)c1nc2ccccc2[nH]1
InChIKey: PJGMRMCPWWZULK-VIZOYTHASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 251.67, ALogP 2.07, HBA 4, HBD 1, PSA 67.34, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: GDYNRRGPKLCYGJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.41, ALogP 2.94, HBA 5, HBD 2, PSA 101.15, QED 0.87
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZVMLCFAVELVMDS-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.67, ALogP 5.38, HBA 4, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): CCN(CC)CCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(C)c(=O)c2cc1F
InChIKey: DWDCYDQQHKUAFN-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.58, ALogP 5.12, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc5cc[nH]c5c4)c(C)nc23)C1
InChIKey: DWYFRZOOIYGQEB-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.48, ALogP 3.21, HBA 5, HBD 2, PSA 78.32, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UFSZYKLBZJNXLV-UXHICEINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1
InChIKey: CFJLMFBGJKZURV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.43, ALogP 3.75, HBA 10, HBD 0, PSA 100.34, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccc(Br)cn3)o2)cc1
InChIKey: QCQVEJYDYYIHLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 25.05 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.21, ALogP 2.21, HBA 6, HBD 1, PSA 111.97, QED 0.74
Compound (SMILES): c1cc(-c2cn(CC3CC3)c3cnccc23)ccn1
InChIKey: ZMRXFXMRTUPKEB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.32, ALogP 3.51, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccn2)c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: SETHUBJTCSXXDD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.34, ALogP 3.2, HBA 6, HBD 1, PSA 80.9, QED 0.58
Compound (SMILES): CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: WWDLVMCJDNTBPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.64, ALogP 4.51, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)C1CN(C#N)C1
InChIKey: AKLYMSKSAPLCHJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.37, ALogP 2.95, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(C(F)(F)F)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: WPLCPJRUWZWKHC-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 62460 nM (pChEMBL 4.199999809265137)
Descriptors: MW 511.61, ALogP 7.02, HBA 4, HBD 1, PSA 29.43, QED 0.38
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MBMARGKNQVOHBM-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 276.14, ALogP 2.56, HBA 3, HBD 1, PSA 37.38, QED 0.63
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BKIVSJZNZNFDNY-GMAHTHKFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.43, ALogP 5.81, HBA 2, HBD 1, PSA 56.41, QED 0.29
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cncc(Cl)c4)=CC[C@@H]32)C1
InChIKey: ZLGOMJAYBOBMTQ-QHPHXHBYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of biotinylated ligand binding to wild-type human partial length CDK8 (M1 to T360 residues) expressed in Escherichia coli BL21 measured after 1 hr by kinomescan assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.05, ALogP 6.7, HBA 2, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)CCO3)CC1
InChIKey: JCQYHOORULUEQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 433.47, ALogP 4.13, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: CZZSYEPBDUZHLQ-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.52, ALogP 6.02, HBA 5, HBD 1, PSA 81.18, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: RFPQSFCICWNNNL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.34, ALogP 3.86, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: QOZFARNLHIXLOT-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 456.95, ALogP 3.65, HBA 6, HBD 2, PSA 83.3, QED 0.62
Compound (SMILES): CN1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CC1=O
InChIKey: ZMTMICOXUWYQAD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.9, ALogP 2.57, HBA 6, HBD 0, PSA 66.4, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIKey: CZRHQTSOTFWKCN-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.59, ALogP 3.84, HBA 6, HBD 3, PSA 110.16, QED 0.69
Compound (SMILES): CN1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: WIJZCDGQUPKLRA-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 238.72, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: JSYWPVYDHGFCAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 451.83, ALogP 4.69, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): [O-][S+]1CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: ISGARSAEPGCOHC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.22, ALogP 1.76, HBA 7, HBD 3, PSA 118.63, QED 0.23
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2ccccc2)N1
InChIKey: OUCMIFFYTOHQCE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 342.4, ALogP 1.98, HBA 5, HBD 4, PSA 90.82, QED 0.58
Compound (SMILES): N#Cc1ccn2c(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)nc2c1
InChIKey: XRZZROKCQWOAAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(-n4cnnn4)cc3F)cs2)CC1
InChIKey: AKCKRXDXJOJOTO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.52, ALogP 3.86, HBA 9, HBD 0, PSA 95.26, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN2CCCC2)CC1
InChIKey: WMOSGGIUGXCLPV-KESTWPANSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 474.61, ALogP 4.52, HBA 8, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): Brc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIKey: GVFCYTFUNNARML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](c2csc(-c3ccc4ccccc4c3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FZKCJLOBYMCTSR-SFFUCWETSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa using Glc-1-P as substrate incubated for 15 mins
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 373.43, ALogP 1.48, HBA 7, HBD 4, PSA 103.04, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: KBILEXHGJAGPLF-TWFREJTOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Binding affinity to NTMT1 (unknown origin) assessed as binding constant Kd1 by ITC assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1075.29
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCCNC3)nc12
InChIKey: BTDJRWBEFFLSBI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIKey: KGALHZAKVBFVKT-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cccnc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: ANKHSKJBBNXMRM-IBGZPJMESA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.95, ALogP 2.91, HBA 7, HBD 2, PSA 96.19, QED 0.64
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: POPIZZXBCUQWSC-WSNNEZGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 13.39 nM (pChEMBL 7.869999885559082)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.16
Compound (SMILES): Cn1nc(-c2ccc(O)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: CQFOLVPHJKYDJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.26, ALogP -0.25, HBA 8, HBD 1, PSA 102.9, QED 0.66
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1
InChIKey: ZXJWUBIOSBLSFW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.43, ALogP 2.26, HBA 4, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: GZNPXQMYBRCBNV-YBFXNURJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.14, HBA 4, HBD 1, PSA 67.34, QED 0.45
Compound (SMILES): C=CCN1CCc2cc(OC)c(O)cc2C(c2ccccc2Br)C1
InChIKey: CDMIXJWMVYRCRT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.31, ALogP 4.34, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCN6CCN(CCCCC(=O)NCc7nc8ccc(-c9nc%10ccc(N%11CCN(C)CC%11)cc%10[nH]9)cc8[nH]7)CC6)[nH]c5c4)[nH]c3c2)CC1
InChIKey: FQUSDFFQNKXARJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 973.25, ALogP 5.92, HBA 12, HBD 6, PSA 192.36, QED 0.06
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](O)C4)cc(C)nn23)cc1OC
InChIKey: POBVQUJQKOHSPO-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.44, ALogP 2.6, HBA 7, HBD 1, PSA 72.12, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)Oc2ccccc21
InChIKey: HXWWWOQNBNJNKJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.84, ALogP 5.76, HBA 5, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): CC[C@@]12C=C(COC(=S)NC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: CCPUIFJVAYRRAS-IRLDBZIGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 30890 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.55, ALogP 4.11, HBA 4, HBD 1, PSA 29.43, QED 0.81
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CC1
InChIKey: RYJMJCJWMWMLJV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 468.52, ALogP 3.96, HBA 7, HBD 3, PSA 114.05, QED 0.36
Compound (SMILES): O=C(O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIKey: HOPJPRTYNRLPHK-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 265.27, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: OAULFGKSACZQQH-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.93, ALogP 2.83, HBA 9, HBD 2, PSA 118.57, QED 0.47
Compound (SMILES): O=S(=O)(NCc1ccccc1Cl)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: YEXTZQAIKBSIKH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.46, ALogP 4.74, HBA 6, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: DNVODRITWXGBQB-TXCNDJKGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1130.31
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccccn2)c1=O
InChIKey: MLFFOMPRQYXUFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.38, ALogP 0.93, HBA 5, HBD 2, PSA 93.09, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(OC)cc2)c1C
InChIKey: VZQQHRJTOPINCI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.36, ALogP 3.41, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCCCCCc3ccccc3)cc2)n[nH]1
InChIKey: GXSGDIKUMDLGNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 551.66, ALogP 7.7, HBA 5, HBD 1, PSA 69.14, QED 0.12
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(F)F)C2
InChIKey: OJNIRUHGOPLXSD-XLRIHDRJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.47, ALogP 4.19, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VEHJGWOVJCGIDX-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 572.71, ALogP 5.6, HBA 7, HBD 1, PSA 80.6, QED 0.28
Compound (SMILES): N=C1NC[C@H](CC2CCCCC2)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: LUJCTEUFCIPDCG-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 454.64, ALogP 3.76, HBA 3, HBD 3, PSA 85.29, QED 0.54
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccc(Cl)cc2)n1
InChIKey: XRBQILGSUZQQNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.92, ALogP 5.11, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): NC(=O)Cc1cccc(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1
InChIKey: SKDZOMABTMURSP-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.49, ALogP 2.09, HBA 5, HBD 3, PSA 127.32, QED 0.58
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C(=O)NC4CC4)CC3)c12
InChIKey: BBVXXRFQYGRLLY-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): Cc1c2c(ccc3c(NC4CCCC4)ncnc32)nn1C
InChIKey: DURJBTOULAZRPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 281.36, ALogP 3.18, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: RQBFRKKJVNBINT-UHFFFAOYSA-M
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC binding to recombinant wild-type human TRAP1 expressed in Escherichia coli BL21 (DE3) measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 786.7, ALogP 8.23, HBA 8, HBD 1, PSA 88.08, QED 0.07
Compound (SMILES): COc1cc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)cc(OC)c1OC
InChIKey: LZNAEXNYSIHKJO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.44, ALogP 3.74, HBA 8, HBD 0, PSA 92.54, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)F)C4)cc(C)nn23)cc1OC
InChIKey: WMOXMYJWXKLEAB-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.46, ALogP 3.29, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)cc2)cc1
InChIKey: CZUQDWSZRALHID-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 281.27, ALogP 1.82, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CCN5CCN(CCC(=O)NCc6nc7ccc(-c8nc9ccc(C(=O)NCCCN(C)C)cc9[nH]8)cc7[nH]6)CC5)[nH]c4c3)[nH]c2c1
InChIKey: ZMUDEHXLJXPRKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 977.19, ALogP 4.22, HBA 12, HBD 8, PSA 244.08, QED 0.04
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2ccc(cc2)OCCCCCCCCCCNC1=O
InChIKey: SLSRNUCBVSLFMN-LSLOANPCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 943.29, ALogP 3.26, HBA 11, HBD 9, PSA 250.56, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: AIJJVGNYPUUODB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 110.39 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: HJBZROWHHNJNDE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 825.92, ALogP 7.73, HBA 9, HBD 1, PSA 122.22, QED 0.07