lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)/N=C(\NCc1ccccn1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: IHJRBYMKHPMVNH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.45, ALogP 4.44, HBA 5, HBD 2, PSA 101.27, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GNPNHJBMXRSFCP-LQPPUZIUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1483.87
Compound (SMILES): CCCCCCC(CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: GVCQWUUSWMGXSK-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.52, ALogP 4.11, HBA 4, HBD 1, PSA 59.22, QED 0.72
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: PWQYILBUZALMLM-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.39, ALogP 3.18, HBA 6, HBD 1, PSA 73.5, QED 0.87
Compound (SMILES): CC#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: YJUZLUKYGDAKEB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.28, ALogP 4.52, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(Nc1cc(-c2nc(OCC3CC3)c(C(=O)N3CC(F)C3)s2)ccn1)C1CC1
InChIKey: UUGPXOFDMXHDRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.48, ALogP 3.14, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: IDACWMHIKWNAEO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR in human HepG2 cells incubated for 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.43, ALogP 6.91, HBA 3, HBD 1, PSA 43.78, QED 0.44
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cc4cccc(OC)c4[nH]3)n2)c1
InChIKey: XOXPZSODYFVICP-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 29.43 nM (pChEMBL 7.53000020980835)
Descriptors: MW 500.65, ALogP 4.51, HBA 7, HBD 4, PSA 96.12, QED 0.24
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCN)OC(=O)CCCCCCCCCCC
InChIKey: LXVHDVDCLULGCC-LOYHVIPDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 615.97, ALogP 6.81, HBA 8, HBD 3, PSA 133.74, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)cn2)CC1
InChIKey: ADDUNHFSLAJRRT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.61, ALogP 4.72, HBA 9, HBD 1, PSA 113.44, QED 0.4
Compound (SMILES): CC(C)N1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: AOKCEBWVSDFXDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 2.11, HBA 6, HBD 1, PSA 92.59, QED 0.77
Compound (SMILES): Cc1cc(Cl)nc2onc(N)c12
InChIKey: FQUKGVSRJVUOPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic Assay: Recombinant human IDO1 (rhIDO1) was expressed and purified from cultures of EC538 strain of E. coli transformed with pREP4 and pQE9-IDO plasmid. Reaction mixes were set up in 384-well microplates containing 50 mM phosphate buffer, 10 mM ascorbic, 10 μM methylene blue, 100 μg/mL catalase, 80 μM TRP, 0.01% Tween 20 (v/v) mixed with rhIDO1 (15 μL) at a final concentration of 9 nM in a total volume of 30 μL assay medium. The plates were incubated at 37° C. for 30 min, and the enzymatic reaction was terminated by adding piperidine (200 mM) and heated at 65° C. for 20 min. Fluorescence intensity was read at λex 400 nm and λem 500 nm. Test compounds were dissolved in 100% DMSO and pre-diluted in assay medium prior to adding rhIDO1.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 183.6, ALogP 1.77, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): COc1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIKey: KWRNFDMMNZXXJC-QWNKOJSDSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.55, ALogP 1.72, HBA 9, HBD 1, PSA 111.63, QED 0.42
Compound (SMILES): CCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: YKPQHYRJQNJFCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immune assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.38, ALogP 2.95, HBA 5, HBD 5, PSA 101.82, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NCCCCCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZQCLMGAQHYHGLK-HBRBTUILSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1413.7
Compound (SMILES): O=C(O)c1cc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)ccn1
InChIKey: ADOAZAGNBAPKFM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.47, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)cc(OC)c1
InChIKey: IRXXDSHUFTXYPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 86.24 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.61, ALogP 7.36, HBA 7, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccnc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: HELGNONTSYIFIH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.49, ALogP 4.21, HBA 6, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C
InChIKey: LWLIMHGDEFGWAK-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.34, ALogP 2.42, HBA 6, HBD 3, PSA 112.51, QED 0.69
Compound (SMILES): CN1C=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc21
InChIKey: ABFMVMVHLIUECS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 0.52, HBA 7, HBD 2, PSA 104.62, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-MLCQCVOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C(Nc1cnccc1C1CCCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: AUOXAIQVGAEYQN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): Cn1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
InChIKey: FNCRATAFXOCAFI-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using as tyramine as substrate by Ampliflu red reagent based fluorometric method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.32, ALogP 2.83, HBA 6, HBD 0, PSA 82.43, QED 0.42
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1
InChIKey: WAZWXARYMRMJTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of STK25 (unknown origin) by FRET assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.42, ALogP 4.14, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CC(F)C4)ncc3c2)CC1
InChIKey: YRTPRAFIIIRXDY-JCNLHEQBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@H](C)[C@H]2O
InChIKey: VKDMMOFAMUXTQZ-AKMQMZFLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.44, ALogP -0.47, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: BQIQXEUZWUATST-GNAFDRTKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)cc3)C[C@@H]21
InChIKey: UJTKRTAWEQKHLE-PILWDZAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.95, ALogP 1.41, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
InChIKey: NIGGKHQHUNJNPM-OEDIKBKPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@H](C)O1
InChIKey: JLBMPAIKDCGEES-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.48, ALogP 3.43, HBA 7, HBD 0, PSA 61, QED 0.54
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: QYQCLNIADGTZBL-UCTAJKHQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 694.79, ALogP 6.29, HBA 10, HBD 0, PSA 122.29, QED 0.16
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: BKOMRHGWSXFZSH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of KLK1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 477.95, ALogP 3.19, HBA 7, HBD 2, PSA 104.17, QED 0.36
Compound (SMILES): N#Cc1nc2c(nc1C#N)C1(OCCO1)c1ccccc1-2
InChIKey: SRDZVQATVIGJSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.25, ALogP 1.45, HBA 6, HBD 0, PSA 91.82, QED 0.72
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)[C@@H]1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LUCKWELTQDFYKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.58, ALogP 5.44, HBA 6, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
InChIKey: PATSJMHSNAENAO-JXMROGBWSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) demethylase activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 505.62, ALogP 3.91, HBA 6, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1
InChIKey: MCLQTWVCUVNNQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.46, ALogP 3.58, HBA 4, HBD 1, PSA 91.75, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: QSMMJDCSIJNNSR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using QF24 as substrate incubated for 3 hrs by spectrofluorometer assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 396.49, ALogP 3.71, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CNC(=O)NC(=N)NCc1cn(CCCC(=O)N2CCCCCCCC(=O)OCC2)nn1
InChIKey: LHZCWMITUAJSAT-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.54, ALogP 0.74, HBA 8, HBD 4, PSA 154.33, QED 0.28
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S@+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIKey: LFIVRXUWHLZZKP-UWLLEWQTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.44, ALogP -1.55, HBA 9, HBD 5, PSA 162.75, QED 0.21
Compound (SMILES): O=C(OCCCN1CCN(c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KZHMQBMDARGNNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): Cc1nsc2c1C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIKey: MIUWGYOFISOCGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 329.81, ALogP 4.42, HBA 5, HBD 0, PSA 51.28, QED 0.66
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: VTTDYXLYODLROC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 474.49, ALogP 5.49, HBA 5, HBD 2, PSA 86.17, QED 0.41
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COCc1cccc(-c2ccccn2)n1
InChIKey: YAHKEYSOXIOPGY-QOFCPZNDSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Competitive inhibition of Bacillus cereus SMaseC assessed as inhibition constant
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.7, ALogP 6.61, HBA 5, HBD 2, PSA 81.26, QED 0.18
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: OODPPJDFRMJIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc(F)c3)C4=O)nn2)cc1
InChIKey: ZNBGSCKJUKPSDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 521.49, ALogP 2.21, HBA 9, HBD 1, PSA 154.55, QED 0.3
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(F)c2)OC[C@H]1O.[Cl-]
InChIKey: DLTFYJDQJCIPME-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: ICBFITLMTVXRNS-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 386.25, ALogP 2.19, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): N=C1NC(=O)C(=C2CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.14, ALogP 0.28, HBA 3, HBD 5, PSA 109.87, QED 0.44
Compound (SMILES): CC(C)CN(C1CCc2ccc(F)cc21)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: CDXCJUXDXKLVLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 503.64, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CCCc1nc2c(N)nc3ccc(N=[N+]=[N-])cc3c2s1
InChIKey: YAJCXEODRRPPSM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 284.35, ALogP 4.32, HBA 5, HBD 1, PSA 100.56, QED 0.44
Compound (SMILES): Cn1cnc2c(c(-c3cccc(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: TZFDWALWVHVCPE-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.84, ALogP 2.96, HBA 7, HBD 1, PSA 105.6, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccs2)cc1
InChIKey: OBPRXAVRJYEHNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.39, ALogP 4.51, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): Cc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QVIPCVQEBXPHAI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 550.67, ALogP 4, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: BWKZOUZMPRSJGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 3.55, HBA 5, HBD 1, PSA 103.41, QED 0.71
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-MEKGRNQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccc(OC)cc2OC)c1C
InChIKey: GPLSAXQRPXHNOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N4CCCC4)c3)c2C)c1
InChIKey: PMVDZAGPSCWRTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.47, ALogP 3.45, HBA 7, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1cccc(S(N)(=O)=O)c1
InChIKey: QUUXYRMPAZBAAU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.39, ALogP 1.11, HBA 8, HBD 2, PSA 142.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: KCGZBCPPQUZSHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 (unknown origin) incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 597.66, ALogP 3.53, HBA 11, HBD 1, PSA 115.34, QED 0.29
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: GIUCZRMHQPNQEJ-FLYYSWJDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.69, ALogP 5.21, HBA 8, HBD 2, PSA 103.71, QED 0.28
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: YOLJUQJWAVHFQX-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC3)c2)s1
InChIKey: HQRYNOVKRKLADI-LSDHHAIUSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1/CoREST by SPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCCC(COc3cccc(-c4nc(-c5ccc(C)nc5)no4)c3)C2)cc1
InChIKey: GOTPCGVBBMRUMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 5.71, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1ccccc1
InChIKey: MINWQXNZUZBENO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.47, ALogP 4.84, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
InChIKey: BHGICTOJXFKNKP-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.51, ALogP 5.51, HBA 6, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: LRKSTCBIGUUOED-DCHMLSIZSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.5, ALogP 3.28, HBA 4, HBD 1, PSA 63.56, QED 0.36
Compound (SMILES): Cc1ccc(CN2c3ccccc3N(C(N)=O)CC2(C)C)cc1
InChIKey: VCDISPKNVNKVLM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): O=C(c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIKey: LGKLGEAOVKHAOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.61, ALogP 8.57, HBA 6, HBD 0, PSA 76.34, QED 0.12
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C(C)C)cc4)n3)ccc12
InChIKey: DDJKBQBXLCNXBZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.47, ALogP 4.31, HBA 8, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CCC2)c1
InChIKey: DVUFESKYOOBJLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.38, ALogP 2.87, HBA 5, HBD 2, PSA 93.21, QED 0.84
Compound (SMILES): CCCCOc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: JVRUTKCYTQLVGL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(N(C)C)c(C(C)(C)C)c3)c2C)c1
InChIKey: AGTWASKRGYRVIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.54, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
InChIKey: NYWRCTGUUZWRDE-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467.46, ALogP 2.9, HBA 8, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): COc1cccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)c1
InChIKey: FMODWGAYNUFILH-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 488.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): Cc1cnn(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)c1
InChIKey: CPYHOWPMLKOTHZ-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.01, ALogP 4.42, HBA 8, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: ZLGHCLDUFHILPH-KBPBESRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.5, ALogP 3.12, HBA 8, HBD 2, PSA 97.2, QED 0.44
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QKQATROCTVAVJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 423.49, ALogP 3.4, HBA 6, HBD 2, PSA 105.22, QED 0.65
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCN(C)Cc1ccc(O)cc1
InChIKey: PMPUNYZBCHYZRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.49, ALogP 4.47, HBA 5, HBD 1, PSA 54.7, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1
InChIKey: IOTPTFGFVXPNIX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 273.34, ALogP 2.24, HBA 6, HBD 2, PSA 85.95, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)nn2)cc1
InChIKey: BGRDESOBNOVWPL-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(Nma)-NH2 as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 6 hrs by fluorimeter analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.02, ALogP 6.02, HBA 4, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KASRJGUVAWHBSO-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.57, ALogP 5.45, HBA 3, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): O=C(c1cccs1)c1sc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: AZESPIYPJKXODV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.47, ALogP 5.99, HBA 5, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccc(Cl)c1
InChIKey: CPHLBSLEWITPLT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.99, ALogP 5.18, HBA 4, HBD 2, PSA 55.81, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C[C@H](C)N1C
InChIKey: CNAPQDLGQLPJHQ-GASCZTMLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.48, ALogP 2.73, HBA 7, HBD 1, PSA 78.76, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cnccc2N2CCC(F)(F)CC2)ccn1
InChIKey: GCQDVAUTFJHBKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.46, ALogP 3.95, HBA 5, HBD 2, PSA 87.22, QED 0.79
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(-c2ccccc2)s1)Cc1ccc(-c2ccccc2)s1)NO
InChIKey: BNXKHSOCCRLCBI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.72, ALogP 7.6, HBA 5, HBD 2, PSA 52.57, QED 0.11
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: REEKVEYVOMDHAS-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(-c2nc(C)c3nnc4ccc(-c5ccnc(F)c5)cc4n23)c1
InChIKey: LAUDMPJASNSMFC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.85, ALogP 5.12, HBA 6, HBD 0, PSA 65.2, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNc1ccc(C2=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCC)c3ccccc3C2(C)C)cc1)C(=O)NCC(=O)N[C@H](CO)C(=O)COCC(=O)NCCCOCCOCCOCCCN.[I-]
InChIKey: KDXSEYOZCWSISW-VQGMEJBUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Binding affinity to TLR2 (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1706.32
Compound (SMILES): C[C@]1(O)C[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: JVSBSVAMPFUOHV-WJYNOGRTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3ccccc3)C[C@@H]21
InChIKey: YVCYGQVRUNWVOI-VMXHOPILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.5, ALogP 1.49, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: PPXPMPKLRLKKOS-NSHDSACASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.22, ALogP 1.94, HBA 3, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIKey: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 473.51, ALogP 3.85, HBA 6, HBD 2, PSA 118.48, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: RMGZJOOLYDJVIL-FWZZJMFBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 38330 nM (pChEMBL 4.420000076293945)
Descriptors: MW 538.6, ALogP 1.32, HBA 11, HBD 4, PSA 152.09, QED 0.16