lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIKey: ITZSQLJPQWMJBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 5944 nM (pChEMBL 5.230000019073486)
Descriptors: MW 647.58, ALogP 7.08, HBA 6, HBD 2, PSA 112.49, QED 0.17
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1Br
InChIKey: DCWRTMXVZLWIPH-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 601.5, ALogP 5.42, HBA 7, HBD 4, PSA 127.5, QED 0.17
Compound (SMILES): Cc1ncc2c(n1)CN(C(=O)c1cc(Br)c(O)cc1O)C2
InChIKey: YLUJKUYIHDQREP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.17, ALogP 2.11, HBA 5, HBD 2, PSA 86.55, QED 0.82
Compound (SMILES): C#CCN(C)C(=O)c1nc2ccccc2n1Cc1ccc(OC)cc1
InChIKey: HIHAWEKQYQADCL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.8, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(COC5)C4)cc3)ccc21)N(O)C=O
InChIKey: BLIJBJNMEKAQGD-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 449.54, ALogP 2.2, HBA 8, HBD 1, PSA 83.72, QED 0.2
Compound (SMILES): COC(=O)NC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12
InChIKey: BSGOAQMGGLCTOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.43, ALogP 5.65, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): COc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: TWHNFPBKNLKGJZ-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 4536 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.5, ALogP 3.21, HBA 6, HBD 4, PSA 103.71, QED 0.4
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1F
InChIKey: ZFQXAWYKZYPICX-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.79, ALogP 5.1, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C56CCN(CC5)CC6)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: FTBMREIZHCLTPN-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.65, ALogP 4.56, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): S=C(SSC(=S)n1ncc2ccccc21)n1ncc2ccccc21
InChIKey: TVKZYUOSSBDTSF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.55, ALogP 4.73, HBA 8, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): CO[C@H](C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: JQXRZMLQJILMDA-VHSXEESVSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.38, ALogP 3.08, HBA 8, HBD 1, PSA 107.96, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: QQJXMTLFSZGTMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1ccc(C(c2ccccn2)c2cccs2)cc1
InChIKey: XYWLACIFIFTVPK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.38, ALogP 4.33, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COc1ccc(-c2noc(CC(=O)Nc3ccc(N)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: SEUZLDRJXIIXNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.48, ALogP 4.79, HBA 6, HBD 2, PSA 99.61, QED 0.41
Compound (SMILES): N#Cc1cccc(COc2cc(NCc3cccc(-c4ccccc4)c3Br)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: JWRYMUPYCSNDRQ-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 586.49, ALogP 5.71, HBA 6, HBD 4, PSA 114.61, QED 0.17
Compound (SMILES): COc1cccc2c1Oc1cc(N[C@H]3CC[C@H](O)CC3)ncc1N(C)C2=O
InChIKey: ZMHYPFNJWLHCSC-JOCQHMNTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.42, ALogP 3.19, HBA 6, HBD 2, PSA 83.92, QED 0.86
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: AIXHDRHIUUMFKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.44, ALogP 5.66, HBA 6, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): Cc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIKey: HNPPSQOOISWCRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 454.51, ALogP 5.1, HBA 5, HBD 1, PSA 87.78, QED 0.46
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ICQXQTCLOBXATA-QGOAFFKASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 580.61, ALogP 4.65, HBA 7, HBD 1, PSA 110.72, QED 0.32
Compound (SMILES): CN1Cc2ccccc2CN2CC[C@]1(c1ccccc1)C2
InChIKey: OMQUFKBWTVXQNG-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.4, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 3.78, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccccc1
InChIKey: SPHGVBMHZOESRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.15, ALogP 3.67, HBA 3, HBD 2, PSA 61.69, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(CO)cc1)C(N)=O
InChIKey: MSSZALJAOQZNDG-ACRUOGEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 546.67, ALogP -1.44, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C1CC(F)(F)C1
InChIKey: BKUCKRCPKUSCKK-SBXCSTAHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.9, ALogP 5.63, HBA 4, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: NKKLXUWWHAKZRL-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 395.79, ALogP 3.03, HBA 3, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): O=c1cc(OCCCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: APKBXFGVVBYWPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: OKLJQPNQICGVEA-YDZBWFOPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 364.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 643.74, ALogP 1.49, HBA 8, HBD 4, PSA 155.17, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: IFDBDKBGNCEPCD-CAVYSCNFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 418.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 609.72, ALogP 1.3, HBA 8, HBD 4, PSA 155.17, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NO
InChIKey: DZJOISUAVMIXBZ-NLDZOOGBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.68, ALogP 2.37, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CN(CCc1ccccc1)c1nc(Oc2ccccc2)cc(C(=O)NCC2CC2)n1
InChIKey: OTUBOZNICHRLRL-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.5, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.58
Compound (SMILES): CNC(=O)c1cnccc1Nc1ccc(Cl)cc1F
InChIKey: ZYASDMKYJPREGC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 279.7, ALogP 2.98, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cc1cc(Nc2ccc(F)c(C#N)c2)nc(-c2ccccc2)n1
InChIKey: TVSOIMBGLCHQIY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 304.33, ALogP 4.21, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CO[C@@H]1CCN(c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n(C)c3C)cc2)C1
InChIKey: QIKBSXNGZUTBFE-NHTMILBNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.58, ALogP 2.54, HBA 6, HBD 2, PSA 83.8, QED 0.7
Compound (SMILES): C/C=C/C(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: FCXNEIBWBBWHNP-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.49, ALogP 2.36, HBA 8, HBD 3, PSA 123.06, QED 0.42
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: OERHMJSLSABFTK-ZKQWGIRZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3560.06
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: YAJWUHBXVCPFLO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.45, ALogP 3.14, HBA 5, HBD 1, PSA 53.4, QED 0.78
Compound (SMILES): CCCCCn1c(-c2ccccc2)nc2c(N)ccnc21
InChIKey: BTFZXGHTBMVCID-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 28990 nM (pChEMBL 4.539999961853027)
Descriptors: MW 280.38, ALogP 3.87, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cc(NCc4ccccc4)nc(N)n3n2)cc1OC
InChIKey: IAXXRHCFVYZGBY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 376.42, ALogP 3, HBA 8, HBD 2, PSA 99.59, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(C)=NCC1
InChIKey: SRMUEFRMPPZYOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 338.84, ALogP 4.72, HBA 3, HBD 0, PSA 26.52, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: WYAGGMZTARRIDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.37, ALogP 3.42, HBA 3, HBD 0, PSA 44.1, QED 0.86
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)n3C)c1
InChIKey: WMFJWTUVJSRWOW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 553.95, ALogP 5.6, HBA 7, HBD 2, PSA 98.66, QED 0.31
Compound (SMILES): O=[N+]([O-])CC(c1nccs1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VDGSSPPONDRCGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: PWVVGLGMUWKXFN-YYSPBGNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 588.13, ALogP 5.51, HBA 5, HBD 2, PSA 108.29, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(C)cc3)cc2)[C@H]1NC(C)=O
InChIKey: UCZBBHRCILBNKL-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.63, ALogP 4.53, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O
InChIKey: FWSTYGDWBFTEJF-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 426.52, ALogP 3.62, HBA 7, HBD 2, PSA 106.56, QED 0.37
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCNC(c3ccccc3)C2)n1
InChIKey: GLJHHGREOZFOFB-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.53, ALogP 1.6, HBA 7, HBD 2, PSA 82.62, QED 0.73
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)[C@@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: IHSJODAUGPFFCM-JYFRSGACSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 576.57, ALogP 3, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCN1CCC(F)(F)CC1
InChIKey: DSAGYMBRXXAGLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 383.4, ALogP 2.58, HBA 6, HBD 1, PSA 58.33, QED 0.71
Compound (SMILES): CCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: DPJXHAWXEVIDTM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.91, ALogP 5.57, HBA 4, HBD 1, PSA 36.86, QED 0.75
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCC(=O)NO)cn1
InChIKey: PANIUKDSNUOBOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.47, ALogP 0.77, HBA 11, HBD 3, PSA 157.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: MLXBWVXUNSAGKK-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 641.57, ALogP 4.07, HBA 7, HBD 2, PSA 137.34, QED 0.21
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: BVFIZRSZCWFZDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.49, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): C/C(=N\C(C)C)c1c(O)c2ccccc2[nH]c1=O
InChIKey: UCJQAQBRRYBBAN-OQLLNIDSSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 2.45, HBA 3, HBD 2, PSA 65.45, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(C)CC1)O2
InChIKey: QOQHLGYDRGBOQK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 1.25, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CCc1cc(-c2nnc(O)n2-c2ccc(CN3CCC(C(=O)N4CCC(CNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)CC3)cc2)c(O)cc1O.O=C(O)C(F)(F)F
InChIKey: LKELONAZLIJFJN-AHAZFEBDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 903.51, ALogP 6.99, HBA 14, HBD 4, PSA 187.12, QED 0.11
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCn2ccc3ccccc32)c1
InChIKey: RNRRURXYRHFLCA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.68, ALogP 5.13, HBA 5, HBD 2, PSA 79.26, QED 0.25
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: WSNKUGINXPNXDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.48, ALogP 5.3, HBA 4, HBD 3, PSA 99.35, QED 0.35
Compound (SMILES): Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: CHQSIMAXLSTJRW-BUVRLJJBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.51, ALogP 5.38, HBA 5, HBD 1, PSA 55.2, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)co1
InChIKey: SKGSMZJQJAPEFO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 341.41, ALogP 5.9, HBA 3, HBD 0, PSA 35.26, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: ARXKMGRNHJWHRP-YPXUMCKCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.31, ALogP 4.77, HBA 5, HBD 2, PSA 82.51, QED 0.44
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5c4CCCN5)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CMCDBYCMAWCMBJ-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.57, ALogP 4.83, HBA 6, HBD 2, PSA 73.39, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: ARQLAHWTZZODDG-VAZRWDGVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 814, ALogP -0.58, HBA 11, HBD 10, PSA 301.4, QED 0.07
Compound (SMILES): COc1cc(CNCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIKey: KAUHLSANPPJFIP-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.58, ALogP 4.46, HBA 6, HBD 3, PSA 78.1, QED 0.31
Compound (SMILES): O=C(O)CSc1ncnc2sc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: CSKXYSGDWOGYAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.27, ALogP 4.84, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: CNNHHOQBRISXJY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 369.47, ALogP 3.52, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NORWCZMTXKXQSP-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged GGPPS (1 to 300 residues) expressed in Escherichia coli
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 423.34, ALogP 1.9, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: CGDNIBCXZXFIFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by whole cell voltage patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): Nc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIKey: XJFORULEXOZBAQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 316.36, ALogP 3.02, HBA 4, HBD 2, PSA 76.7, QED 0.57
Compound (SMILES): COCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CRNSIVFRAASXDS-KIBSRLPBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.76, ALogP 4.83, HBA 5, HBD 2, PSA 77.02, QED 0.39
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NC(c3cccc(Cl)c3)C(F)(F)F)oc12
InChIKey: AYPSCXUDTUFYMJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.9, ALogP 5.05, HBA 6, HBD 2, PSA 87.83, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC3CCC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: BFKFEUIHMPAIHP-AHWWRMAYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 835.01, ALogP 2.72, HBA 10, HBD 4, PSA 193.94, QED 0.28
Compound (SMILES): O=C(c1cncn1Cc1ccc(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: FUKYBSBCLLWVBB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.34, ALogP 4.87, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAOSFIACYHTRMI-LBNVMWSVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 577.68, ALogP 3.64, HBA 6, HBD 3, PSA 132.88, QED 0.22
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OCCN4CCOCC4)ncc3C2)c(O)cc1O
InChIKey: QZFQZRZQGLZXMM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.52, ALogP 1.92, HBA 8, HBD 2, PSA 108.25, QED 0.7
Compound (SMILES): Fc1c(I)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: PRYOUAGILXESLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 423.19, ALogP 3.89, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3C3CCC3)c2c1
InChIKey: DGIXGHBBMXFSIT-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 502.62, ALogP 4.54, HBA 9, HBD 1, PSA 102.33, QED 0.41
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NC1CC2CCC1C2)NC1CC2CCC1C2
InChIKey: AVJCWAGWQLBFDK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.63, ALogP 4.3, HBA 2, HBD 4, PSA 82.26, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: UBHBYLSYDANZHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 435.44, ALogP 2.02, HBA 9, HBD 2, PSA 171.32, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HXVPWVPTVOOCMV-UNCTUWKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by fluorescence assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 763.95, ALogP -1.16, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): CCCCCCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]1(C)C2
InChIKey: MEPSTJNWDMVABX-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.65, ALogP 3.91, HBA 6, HBD 3, PSA 95.58, QED 0.53
Compound (SMILES): COc1cc(-c2csc(Nc3cc(C(C)(C)C)nn3C)n2)ccc1-n1cnc(C)c1
InChIKey: SOBZZFYHRTZHHR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.56, ALogP 5.09, HBA 8, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: VMPFGBKJPICYPD-VROPFNGYSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 514.58, ALogP 3.3, HBA 8, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QGJDRWXZSDTVPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 477.32, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-UKRRQHHQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1
InChIKey: KEEHEUGOPCFXAV-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.58, ALogP 4.49, HBA 5, HBD 2, PSA 92.86, QED 0.56
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2[nH]ccc12
InChIKey: FUPNDDSDFGRVJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 2.55, HBA 7, HBD 2, PSA 89.62, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4ccccc34)c(Cl)cn2)C1
InChIKey: GHLVLJWBRRRDIH-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): Cc1cccc(-c2c(O)cc(C(=O)c3cccs3)cc2O)c1
InChIKey: HTAOHWLDOHCYNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 9526 nM (pChEMBL 5.019999980926514)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@H]3CCCNC3)c2c1
InChIKey: ODJSROVAWUHOPQ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 605.04, ALogP 5.23, HBA 7, HBD 4, PSA 125.11, QED 0.23
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN[C@H](C(=O)O)[C@@H](C)O)cc1
InChIKey: WKIGWEOSVOBNBE-GCQVOTOXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 537.61, ALogP 4.39, HBA 8, HBD 3, PSA 115.71, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(OC(F)(F)F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: FUKOJWNJXCBXNV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 393.32, ALogP 4.47, HBA 4, HBD 4, PSA 103.45, QED 0.51
Compound (SMILES): Cc1cc(C(N)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: OJZIIBZLOVQKAP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.37, ALogP 2.81, HBA 5, HBD 1, PSA 81.34, QED 0.86
Compound (SMILES): CCCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: GJZGTVYIUCWPDT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 282.38, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): CN(Cc1ccc(Cl)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: MBGREMWHRQNNRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.91, ALogP 3.56, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: NYYMSVYTUYTODA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77