lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: HPBXBZWZAPICIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.49, ALogP 3.97, HBA 7, HBD 2, PSA 107.83, QED 0.41
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: JMUDOLHHNHVADW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.42, ALogP 3.21, HBA 9, HBD 0, PSA 112.06, QED 0.43
Compound (SMILES): Cc1cc(-c2ccccn2)nn1S(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: QKUSEHQOPLDWPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.8, ALogP 3.08, HBA 6, HBD 0, PSA 74.08, QED 0.72
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCNC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: ALHSYVQWWUDUEF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.11, ALogP 5.66, HBA 6, HBD 2, PSA 76.02, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)C5CCN(C(C)=O)CC5)cc4)nc3c2)cc1
InChIKey: JJDQCCQOVWSFJM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 548.62, ALogP 4.5, HBA 7, HBD 2, PSA 130.84, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2oc1=O
InChIKey: IVMWMNABDZPQSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 225.22, ALogP 0.44, HBA 4, HBD 1, PSA 90.37, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccccc4)c3c2)c2cc[nH]c2c1=O
InChIKey: DHRWSSOSGNJVOC-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of binding of N-terminal His-tagged human full length recombinant BRD4 (2 to 1362 residues) expressed in baculovirus-infected Sf9 cells with acetylated histone H4 peptide (1 to 21) preincubated for 30 mins followed by H4 ligand addition and measured after 30 mins AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.67, ALogP 4.69, HBA 9, HBD 2, PSA 114.09, QED 0.3
Compound (SMILES): CCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: XILSSYCQBDFLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JGRILCAPJREQOW-ROVXKKNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 889.08, ALogP -1.66, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: QKENJQXYCQBEKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4cccc(O)c4)cc23)cc1
InChIKey: BDWKOEXYKJGIMA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 332.36, ALogP 4.08, HBA 5, HBD 3, PSA 83.06, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1C
InChIKey: IHFVUYKAAKJAHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 279.34, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: BGIHJGAYUJMKFC-GMIOCVINSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 4.91, HBA 7, HBD 2, PSA 105.92, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: NNFLVDYPEOOAAE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.47, ALogP 5.59, HBA 3, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)c1
InChIKey: XUUAVZAGVHTUGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1C[C@H](O)C1
InChIKey: JTFXUGXTGVGJAZ-YEORSEQZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.37, ALogP 3.16, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): COc1cccc2c1CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: KGPQSCIMKSPGDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.4, ALogP 3.16, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIKey: OUEHJEYKNYQVRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.52, ALogP 3.56, HBA 7, HBD 1, PSA 94.38, QED 0.63
Compound (SMILES): COc1ccc2ccc(OCCCCCCCCN3CCCCC3)cc2c1
InChIKey: OEEZZNPPUDSSLS-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Inhibition of Mycobacterium tuberculosis MenA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 369.55, ALogP 6.05, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: UNHAKUSQBBXQSU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.73, ALogP 4.59, HBA 3, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2occc2c1
InChIKey: OWHZGSNHJAOQSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.17, ALogP 4.44, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c1O
InChIKey: YUYHUMKSDMTUIW-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.92, ALogP 4.01, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCCCC3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: XDGYAHWWYDMMLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 521.62, ALogP 3.48, HBA 10, HBD 3, PSA 124.97, QED 0.3
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccnc3)c(=O)oc2c1
InChIKey: BDEAMPYXSWAOJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): CC(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C(C)(C)C(=O)NC2CCCCC2)cc1
InChIKey: VPNSSPYXHJHFRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.62, ALogP 4.8, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(C)C
InChIKey: VKBYQHKJRAFWOK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 388.54, ALogP 2.98, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: HRSIFEHCSVDEAN-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.41, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.72
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccccc21
InChIKey: SDYJYOJIRRVVJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.48, ALogP 2.79, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(Br)c3)ccc2o1
InChIKey: YNUISYSUSYJZMQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.2, ALogP 3.94, HBA 4, HBD 3, PSA 77.99, QED 0.29
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2)c1
InChIKey: QBEOOGVPVVLLQL-SZPZYZBQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(F)ccc5OC)cc4)nc3c2)cc1
InChIKey: PXRCZZTWUCETEP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 583.62, ALogP 5.25, HBA 8, HBD 2, PSA 136.83, QED 0.24
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: CAPFNEJTKCIVRA-XJQPTBGDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 415.87, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+]
InChIKey: QKOMMJWNYRPMBD-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C#N)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: WPSXCBVWJHNRDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.54, ALogP 4.71, HBA 5, HBD 2, PSA 94.62, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: AEWDEIZUNAQJFJ-SZAHLOSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 534.74, ALogP 6.38, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCC3.Cl
InChIKey: ZPIHOLUTDWJMGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(Cl)cc3)c2C)c1
InChIKey: BQHAWTCAMGGGMD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.85, ALogP 3.08, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: AKBBEKGAHSYAKD-AKAXFMLLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.44, ALogP 4.04, HBA 5, HBD 3, PSA 103.83, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RFHHXSZNNSMYFH-PEAOEFARSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1093.26
Compound (SMILES): COc1ccc2c(c1)CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: IHZBMPRPXIKOMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: XKAMQCNGMAKYLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.51
Compound (SMILES): O/N=C(/Nc1cccc(-c2ccccc2)c1)c1ccc2occc2c1
InChIKey: LEWUZHHDVUNJJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.37, ALogP 5.35, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: DPXNGLXEUAFTKB-BVZFJXPGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.56, ALogP 3.62, HBA 7, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)nc21
InChIKey: QGKYPQQBUWTDAI-HJXBYHIDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 580.09, ALogP 2.56, HBA 11, HBD 3, PSA 166.62, QED 0.27
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccncc3)cc2)cc1
InChIKey: XGIMERVULCYRPX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 451.57, ALogP 4.71, HBA 6, HBD 2, PSA 85.95, QED 0.42
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: GALOEUXPVXRQSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 268.32, ALogP 1.94, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccccc2OC)c(-c2cn(C)nn2)c1
InChIKey: VMUBIXNWTOJAAC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.42, ALogP 2.82, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CN(C)CCn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: WWVZYCWRMRETKI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 305.39, ALogP 3.14, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): CCCN1CCC(CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1
InChIKey: JNMQWDIMZMNVJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 354.88, ALogP 3.08, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3c(F)cccc3F)CCS2(=O)=O)cc1
InChIKey: MXCKSTKBOWBBRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5378 nM (pChEMBL 5.269999980926514)
Descriptors: MW 445.51, ALogP 1.26, HBA 5, HBD 1, PSA 100.78, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BXDCFRRDENJUJM-OAHLLOKOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.96, ALogP 2.32, HBA 7, HBD 2, PSA 123.05, QED 0.52
Compound (SMILES): O=C(O)[C@@H](O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
InChIKey: QBXHWIJRVQBXEF-JTSKRJEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.49, ALogP 4.83, HBA 5, HBD 2, PSA 104.14, QED 0.4
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC(F)(F)[C@@H]2Cc2ccccc2)[nH]1
InChIKey: IAQPXVJIBLLKDW-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.42, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.89
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)sc2c1
InChIKey: PSVYKLYOBSFTMT-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 556.45, ALogP 7.37, HBA 6, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIKey: ZLAVCMBWGOQWRF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.47, ALogP 2.67, HBA 8, HBD 1, PSA 101.72, QED 0.65
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.CS(=O)(=O)O
InChIKey: UKIKMFBVZICNPO-GEEYTBSJSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of RIOK2 in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: PZVAVVDVVOCNTD-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)c1
InChIKey: ABVMANFGAWVUCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CN2CCCSc3ccccc32)cc1
InChIKey: CHULCWZHWRQEQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 314.41, ALogP 3.31, HBA 4, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: LVNBMTBXTMDFOT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.41, ALogP 2.56, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): O=C(CO)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: UXPXBHXKLNFAJO-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 571.49, ALogP 4.62, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: PXUUDOHYGXJCDO-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
InChIKey: JFPVRNAGSDCRRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.62, ALogP 5.31, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): O=S1(=O)CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: XEVGQAWENLOSKD-RBZQAINGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.63, ALogP 5.68, HBA 5, HBD 1, PSA 80.31, QED 0.33
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C)c1
InChIKey: HRVQMOXDTTVCFH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIKey: FOSZTBOMAKNEAC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.51, ALogP 5.34, HBA 5, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13
InChIKey: UPDQDPHDALXCMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: CGJHYYMHASMCHW-YFWBWJTRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1120.39
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: WXMOKZNUJCRTEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 443.53, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Fc1ccc2c(c1CNc1ncc(Nc3ccccc3)c3nncn13)CCO2
InChIKey: JHPJKOPMYFTYCO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.39, ALogP 3.55, HBA 7, HBD 2, PSA 76.37, QED 0.55
Compound (SMILES): CC1=C(CC(=O)O)c2ccccc2/C1=C\c1cccc(C)c1
InChIKey: GTUDIWRLBOQYGL-WQRHYEAKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 290.36, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-MRSOFBGISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: QQDXGEMPVMCBOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.35, ALogP 3.87, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: HIILLLQCAOPSPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.36, ALogP 5.39, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C(=O)O)cc(Cc2ccccc2)n1
InChIKey: NSCDAAODLJMRCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.29, ALogP 1.73, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: QHLWNCNFYOUHJB-KGLIPLIRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.39, ALogP 2.95, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cncnc4)ccc3C2=O)c1
InChIKey: UJXXWHCJRFOVSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.19, HBA 5, HBD 0, PSA 64.55, QED 0.71
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
InChIKey: LODADOWHBHYNFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 562.15, ALogP 7.87, HBA 5, HBD 4, PSA 94.48, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BXDCFRRDENJUJM-HNNXBMFYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 475.96, ALogP 2.32, HBA 7, HBD 2, PSA 123.05, QED 0.52
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: KHQIIEBXYALHCG-KEKNWZKVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mp1 gp120 interaction with CD4 human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 605.19, ALogP 1.18, HBA 6, HBD 9, PSA 214.34, QED 0.07
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2cccs2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: VLKWZCMEFQGQGL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids measured after 24 hrs by scintillation counting based cellular lipids assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 433.5, ALogP 2.99, HBA 9, HBD 2, PSA 114.63, QED 0.42
Compound (SMILES): COc1ccc(-c2ccccc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: CDVWGHCXLJGVTM-ADSBAMQRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein using exogenous LDL and HDL in 2% human serum by liquid scintillation analysis
Measurement: IC50 = 29.48 nM (pChEMBL 7.53000020980835)
Descriptors: MW 667.57, ALogP 10.48, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCC3.Cl
InChIKey: JDLOCHFSVYLLAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: IDLZJSTWHFVINT-INIZCTEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 2.76, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccc(F)cc5)s4)cnc3c2)cn1
InChIKey: HFFSZPLVCPAQOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WPBQHEXHVOGJHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 673.72, ALogP 4.31, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCCC2
InChIKey: WQYOYZUMTFYYND-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)oc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: RKDBIDWPRDZSFA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.51, ALogP 5, HBA 7, HBD 2, PSA 106.35, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(-c5cccc(Cl)c5)s4)n3c2)cc1
InChIKey: ISFGPQBYGRIPKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465, ALogP 6.45, HBA 5, HBD 0, PSA 51.44, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XMGOOMRAWIECBH-WCSIJFPASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mp1 gp120 interaction with CD4 human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 662.24, ALogP 0.3, HBA 7, HBD 10, PSA 243.44, QED 0.06
Compound (SMILES): CCn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: PDLOUVHDFHRGFU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 = 76210 nM (pChEMBL 4.119999885559082)
Descriptors: MW 320.42, ALogP 3.1, HBA 6, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)o1
InChIKey: REVDEFGJQXHQNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.74, ALogP 3.61, HBA 2, HBD 2, PSA 54.27, QED 0.9
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: BPZMTSRVPSGZIV-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by colorimetric assay
Measurement: IC50 = 9.226 nM (pChEMBL 8.039999961853027)
Descriptors: MW 306.24, ALogP 4.13, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1ccccc1C
InChIKey: ITEHNYFTVZUGQX-VNTMZGSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 2.25, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): Cc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: JZHAGQGGCFMNGH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2428.57 nM (pChEMBL 5.619999885559082)
Descriptors: MW 686.75, ALogP 6.91, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)n1ccc2cccnc21
InChIKey: DSOGRVXFFHERIV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.77, ALogP 2.64, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: JNAOGJWOQFVLOM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1
InChIKey: SVDARLQVJBVTRW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 575.09, ALogP 5.29, HBA 8, HBD 2, PSA 86.64, QED 0.33