lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2CCO
InChIKey: PBZMPCXVZAPRES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.84, ALogP 3.98, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CCCOc1cc2c(Cl)ncnc2cc1OC
InChIKey: DAJLMYADPJXCMW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 3241 nM (pChEMBL 5.489999771118164)
Descriptors: MW 252.7, ALogP 3.08, HBA 4, HBD 0, PSA 44.24, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ccccn2)cc1
InChIKey: MOJZJRLTQHLCGC-VCHYOVAHSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.47, ALogP 2.97, HBA 5, HBD 2, PSA 66.38, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2cccc(O)c21
InChIKey: BEUKSOLRWLXYDB-UKTHLTGXSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ncccn1
InChIKey: NGUQTALSXMYZCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 343.39, ALogP 2.43, HBA 5, HBD 3, PSA 107.45, QED 0.53
Compound (SMILES): CCOC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: YODWUOOHPZOPIH-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.37, ALogP 1.35, HBA 4, HBD 2, PSA 76.71, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HMSBOKTZGOXQGA-INIZCTEOSA-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 PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 548.01, ALogP 4.91, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-KRWDZBQOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: PTMJZFRCKPOPSW-JYRVPHROSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 3771.5
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WELARDHQWUKXHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 2264 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.55, ALogP 4.15, HBA 5, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): COc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
InChIKey: HTYDWJGHSGDUOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 459.51, ALogP 5.78, HBA 5, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N
InChIKey: URJCULMRCDMTEW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 329.38, ALogP 3.04, HBA 6, HBD 2, PSA 96.1, QED 0.65
Compound (SMILES): O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCOCC1
InChIKey: YSJCOILKWJWMOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.53, ALogP 1.49, HBA 8, HBD 1, PSA 101.18, QED 0.34
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2F)c1
InChIKey: ADAMGLUFIWCIMH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.35, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-RTBURBONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: KWOPITOCSPLSIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.38, ALogP 4.52, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): Cc1cccnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: AFJDADLIMRSOLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1
InChIKey: FONPYDPZBLZHCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 571.63, ALogP 5.44, HBA 10, HBD 2, PSA 116.3, QED 0.26
Compound (SMILES): C#CCCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(C(=O)c3ccccc3)cc1)C2
InChIKey: UBJJGSMKTFUURJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.75, ALogP 5.33, HBA 6, HBD 2, PSA 109.57, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WVRPWIWIGCDJPU-BEGKBBJWSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 339.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1183.38
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Cl)cc1
InChIKey: ZFPRAXOYFZGPLE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.9, ALogP 5.17, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1)C(F)(F)F
InChIKey: PUSWSIBASHCUFU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.15, ALogP 5.22, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO-A in mouse brain mitochondrial fraction using kynuramine as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1
InChIKey: GZGTTWIDFXSIRB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.39, ALogP 2.85, HBA 5, HBD 3, PSA 115.39, QED 0.49
Compound (SMILES): CC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC
InChIKey: QIHUWGQYPLGFPI-RUDMXATFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.44, ALogP 4.24, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TWXFDOYZBJAPPB-JTQLQIEISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.3, ALogP 3.87, HBA 4, HBD 4, PSA 120.52, QED 0.52
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5Br)c4)s3)ccc2C1=O
InChIKey: LSZVXUUGHVVFDK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.46, ALogP 5.63, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)NCC(=O)Nc3cccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: WGVGJODPUDQOKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 895.44, ALogP 7.86, HBA 14, HBD 6, PSA 221.14, QED 0.06
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)c2ncnn12
InChIKey: DVYWFGLLFVYNON-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.33, ALogP 1.3, HBA 6, HBD 3, PSA 116.82, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: ZYPPMTHXORRIOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.4, ALogP 3.17, HBA 5, HBD 1, PSA 88.85, QED 0.73
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4[N+](=O)[O-])cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4[N+](=O)[O-])cc23)cc1
InChIKey: USBYWIOMCPHGLG-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 718.73, ALogP 7.48, HBA 8, HBD 4, PSA 200.78, QED 0.06
Compound (SMILES): OCCCCn1c(Cn2ncc3ccccc32)nc2ccccc21
InChIKey: RLMQNOPWWNNTKC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 3.21, HBA 5, HBD 1, PSA 55.87, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)o1)N1CCc2ccccc2C1
InChIKey: JCQOJHNAJATOEV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 321.35, ALogP 4.28, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(=O)OC1CCCN(Cc2ccc(C(=O)N/N=C/c3ccc(Br)cc3)cc2)C1
InChIKey: AMXJRFQHXMNGDU-ZMOGYAJESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 458.36, ALogP 3.74, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc3c(c2)Cc2ccccc2-3)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: IVKKHMWUOPXDBD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 845.87, ALogP 9.75, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(Cl)c3)cc21
InChIKey: YUVHMSOLWCNCDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.83, ALogP 5.44, HBA 5, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: QFKBDYMVVCEXSV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BIJYNDLTSDYKHJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.68, ALogP 5.72, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): COc1cc2ncc(C(=O)Nc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: OEFUMBDQRIIGBZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.49, ALogP 3.48, HBA 6, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): Cc1nc2c(N3CCNCC3)nccc2n1Cc1cccc(Cl)c1
InChIKey: COFZNGYLTCRDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.85, ALogP 2.85, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](CCF)Cc1ccccc13)CC2
InChIKey: COJSAUFVOXKPAE-WVJBAYLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.57, ALogP 5.2, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): O=C(O)[C@H]1CCNC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: RLJFWJCNMMEHNR-PWRODBHTSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 447.49, ALogP 1.72, HBA 5, HBD 2, PSA 107.02, QED 0.69
Compound (SMILES): CCC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: HCFVUMHBJGFRDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NS(=O)(=O)c1ccccc1.[Na+]
InChIKey: ZTLOGGBXJFYHKC-GNXQGIBLSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 99600 nM (pChEMBL 4)
Descriptors: MW 430.44, ALogP -2.08, HBA 8, HBD 6, PSA 182.49, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nc(C)no3)ccc2C)cc1
InChIKey: DYGYLMFNOXGTLP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 400.46, ALogP 2.73, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: LIRJUPFMKLVNMO-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.96, ALogP 5.07, HBA 3, HBD 3, PSA 94.02, QED 0.4
Compound (SMILES): Fc1ccc(-c2[nH]c3cc4c(cc3c2Cn2cncn2)OCO4)cc1
InChIKey: LSTJFVQHRJJFFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 336.33, ALogP 3.34, HBA 5, HBD 1, PSA 64.96, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=S)NNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: WWYUCUYHSZPMJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 392.51, ALogP 2.73, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): O=C1CCC(=O)N1Cc1cc[n+](Cc2cccc(F)c2)cc1.[Br-]
InChIKey: CAZQSKURVNWQEK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.32, ALogP 1.81, HBA 2, HBD 0, PSA 41.26, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C/c2c3ccccc3cc3ccccc23)S1
InChIKey: MUPCQOPJEWLLSO-YBEGLDIGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 4.32, HBA 3, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(OC(F)(F)F)ccc5Br)CC4)cc3)cc2n1
InChIKey: NDXRDWNCKIAIEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 125.32 nM (pChEMBL 6.900000095367432)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC
InChIKey: PZRQOAPHEGZBPU-NTEUORMPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 605.71, ALogP 5.57, HBA 10, HBD 0, PSA 102.29, QED 0.1
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCOCC3)c(=O)n2C)cn1
InChIKey: SCHKGTJOASJZSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N)CC3)c1
InChIKey: NWPXTIFEDMNRLX-YADHBBJMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.57, ALogP 2.38, HBA 6, HBD 2, PSA 99.24, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)CCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: VJFWDARVZBIZDG-KWQFAZJVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.64, ALogP 5.74, HBA 6, HBD 1, PSA 86.84, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3cc[nH]c(=O)c3)nc2cc1OCCCN1CCCC1
InChIKey: ZLBLKGAAVYRTLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.64, ALogP 3.97, HBA 7, HBD 2, PSA 82.72, QED 0.44
Compound (SMILES): CC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc(Nc4ccc(C#N)cc4Cl)c2F)C3)CC1
InChIKey: HQTFLSWEOMKTJH-GJZGRUSLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.92, ALogP 4.95, HBA 7, HBD 1, PSA 100.37, QED 0.66
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1F
InChIKey: ZIGSWLRAJCBFBS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.32, ALogP 2.6, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CNc1oncc1-c1ccccc1
InChIKey: BZXSEQMCSSFOIZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 174.2, ALogP 2.38, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)[C@@H](C)O)c1.Cl.Cl
InChIKey: GNRMBRQQPWBABU-OIYPRRECSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 0.1, HBA 4, HBD 5, PSA 111.23, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(O)n1
InChIKey: DAEBKDLSEJEOPL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by LANCE assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 420.43, ALogP 1.91, HBA 6, HBD 4, PSA 141.51, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: QMIDRDYKZINKHP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.7, ALogP 3.37, HBA 8, HBD 1, PSA 56.34, QED 0.53
Compound (SMILES): Cc1nc(/C(=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ccccc2)[nH]c1C
InChIKey: SUZJBXAIJDQXPO-ZBPGLEGESA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.55, ALogP 4.4, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)c(F)c1
InChIKey: QBMUCDDKRVQLBI-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 538.58, ALogP 2.92, HBA 8, HBD 2, PSA 137.87, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCCN
InChIKey: JEGPXIRROZENJQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.5, ALogP 3.42, HBA 7, HBD 2, PSA 109.05, QED 0.43
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: UXGFBDFWRAKCFX-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.42, ALogP 2.98, HBA 6, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: LGVGRKPVNBWEHE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.52, ALogP 2.2, HBA 7, HBD 2, PSA 87.22, QED 0.7
Compound (SMILES): Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCCN)c2c1
InChIKey: LBLMPSYNGMTEEK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.6, ALogP 3.88, HBA 6, HBD 2, PSA 88.32, QED 0.54
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: TVCYLBQVKJBKGA-NQBHXWOUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c2ncccc12
InChIKey: ZVIWFUADCRHDPT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 237.28, ALogP 1.73, HBA 4, HBD 1, PSA 67.26, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2.[Br-]
InChIKey: RRZXBSYZUQTYCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.98, ALogP 4.17, HBA 4, HBD 1, PSA 82.5, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)ccc1C
InChIKey: SXXRMKLCTXMFPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.5, ALogP 5.64, HBA 4, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccccc1CN1CCCCC1
InChIKey: ZXVWACUTSNFQBK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 3, PSA 95.32, QED 0.16
Compound (SMILES): CSC(=S)N/N=C/c1cscn1
InChIKey: HGXZLFSMHATFRD-KRXBUXKQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 217.34, ALogP 1.71, HBA 5, HBD 1, PSA 37.28, QED 0.46
Compound (SMILES): Cc1c(C(=O)N(C)C)cc2c(OC(=O)N(C)C)cccc2[n+]1C.[I-]
InChIKey: RPPALXIAGHSXFW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 1.73, HBA 3, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: VHJXZNZSUWACAN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.68, ALogP 7.44, HBA 3, HBD 2, PSA 41.49, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OC3CCC3)C4)c2F)c(Cl)c1
InChIKey: UVZZEDRNPHNBFJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.92, ALogP 3.9, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): COc1cc(/C=C2\Cc3cc(Cl)ccc3C2=O)ccc1O
InChIKey: UXQZOQPUQJYZNL-WUXMJOGZSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 300.74, ALogP 3.88, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCCCCCCC(N)(OP(=O)(O)O)OP(=O)(O)O
InChIKey: ACMKHUKRMFBPDJ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.26, ALogP 1.96, HBA 5, HBD 5, PSA 159.54, QED 0.2
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4cccc(C(F)(F)F)c4)cn3)ccc2C1=O
InChIKey: DCNGCRJBBVVNSM-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.46, ALogP 6.35, HBA 5, HBD 3, PSA 121.28, QED 0.3
Compound (SMILES): N#Cc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccccc31)n2CCCCO
InChIKey: AXTZRLBMEYGLNX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.46, ALogP 3.26, HBA 5, HBD 1, PSA 82.15, QED 0.66
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCC2)C1
InChIKey: ZUFXUAYAVFEJAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 391.45, ALogP 3.67, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2ccccc2-c2ccccc2)C1
InChIKey: NEDJYMQHYGTIFW-WUXMJOGZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 335.45, ALogP 4.55, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3nc4ccccc4o3)cc1C(N)=O)C2.[Br-]
InChIKey: GLTSFVAGZUAGAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 9267 nM (pChEMBL 5.03000020980835)
Descriptors: MW 458.49, ALogP 2.88, HBA 6, HBD 1, PSA 108.53, QED 0.43
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(Cc2ccc(C(=O)NO)cc2)CC1
InChIKey: IKVXEINIRGJFOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 728.72, ALogP 8.29, HBA 6, HBD 2, PSA 97.71, QED 0.14
Compound (SMILES): CC(=O)c1cc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)ccc1B(O)O
InChIKey: CMIVVWPEKAPWSX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 631.49
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: VNCKKOLBBWESDB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.3, ALogP 5.24, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cn1nnc(O)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MXRQNWODUQGSSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system
Measurement: IC50 = 32790 nM (pChEMBL 4.480000019073486)
Descriptors: MW 286.21, ALogP 1.79, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): COc1ccc2c(c1)O[C@H](C=C(C)C)c1c-2oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: MWXGNEFXTSBFQH-HXUWFJFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.47, ALogP 5.76, HBA 6, HBD 1, PSA 78.13, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1OC
InChIKey: VLKYBWOMISFYQR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CC(C)/C=C(\C)C(=O)O
InChIKey: GFOUUUPSTCKRDR-JLACODECSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.65, ALogP 7.6, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): COc1ccc(-c2noc(CC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
InChIKey: PCXIUZJPYFRWHY-XUAKBXRPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.49, ALogP 0.91, HBA 11, HBD 4, PSA 160.94, QED 0.32
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@H]1CO1
InChIKey: RYZINPYPTVDRHP-NKWVEPMBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 158.2, ALogP 1.13, HBA 2, HBD 1, PSA 49.83, QED 0.62
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)NCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: IAYXKYUFQOBFAS-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 475.33, ALogP 3.25, HBA 4, HBD 3, PSA 107.44, QED 0.53
Compound (SMILES): CCc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: DHHLLLFUOZDNHS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.48, ALogP 4.95, HBA 6, HBD 1, PSA 81.01, QED 0.44
Compound (SMILES): CCCCOC(=O)c1c(F)c(F)c(O)c(F)c1F
InChIKey: IDHYOWNDRHROGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 266.19, ALogP 2.91, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCNCC1
InChIKey: CEFMOOCZJXSTBL-FBHDLOMBSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.96, ALogP 5.55, HBA 6, HBD 1, PSA 67.23, QED 0.46