lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC(F)(F)F)cc3n2)CC1
InChIKey: BHNGXPDMBMTTBN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.43, ALogP 3.38, HBA 7, HBD 1, PSA 92.59, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCCC1
InChIKey: BQOVFHDJHUGBES-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 549.68, ALogP 2.95, HBA 9, HBD 1, PSA 103.37, QED 0.56
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1
InChIKey: JDHLVLVHORLDII-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 694.87, ALogP 7.1, HBA 7, HBD 4, PSA 135.2, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CXNJMEKHRWATCZ-OVPWUKCKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1702.06
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1
InChIKey: WXHQOFUVNDONAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.02, ALogP 4.97, HBA 6, HBD 2, PSA 83.98, QED 0.39
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccncc23)NC1=S
InChIKey: BNAFZSWRJCZVHK-WMZJFQQLSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.31, ALogP 1.25, HBA 3, HBD 2, PSA 61.02, QED 0.6
Compound (SMILES): Cn1cc(C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: MGBRMKVXOQGDLV-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 3.09, HBA 4, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(Cl)c2cc(Br)ccc2n1
InChIKey: JKEQQFAWABXNFV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 310.5, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WMTNEKMSBYLPGA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-SANMLTNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccc(Br)cc1
InChIKey: OCQGVQNZFLPPRL-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 398.29, ALogP 4.36, HBA 5, HBD 2, PSA 58.86, QED 0.4
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: KYPBLQVDALJCDL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 509.27, ALogP 5.12, HBA 6, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): O=c1[nH]cnc2ccc(OCc3ccccc3)cc12
InChIKey: FERBYSFJWMDDMX-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 252.27, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(F)cc(O)c12
InChIKey: QEXKRCJFEQQDDO-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 288.23, ALogP 2.72, HBA 5, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: SNUMNATTXKTJQD-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.91, ALogP 4.21, HBA 8, HBD 2, PSA 134.13, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BBJLZNHEYIHTCB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1F
InChIKey: XGUFPXOKABVXQP-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 481.49, ALogP 0.8, HBA 10, HBD 4, PSA 153.34, QED 0.33
Compound (SMILES): C[C@@](O)(C(=O)N1CCC(O)(CCNC2=C(Cl)C(=O)c3cccnc3C2=O)CC1)C(F)(F)F
InChIKey: WEFIEAQCGYECIG-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.85, ALogP 1.56, HBA 7, HBD 3, PSA 119.83, QED 0.59
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WQRPONOBJRBTQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2nnsc2c1
InChIKey: YFFSMAXJXAKYIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.31, ALogP 3.24, HBA 6, HBD 2, PSA 110.05, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: KETLJEMYQCTPSI-VONAAWGESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of human sigma 2 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.41, ALogP 2.23, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): Nc1cc2ccccc2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: DLRHCXAMJKMTNK-RMIANRRMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.09, ALogP 5.12, HBA 8, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](n2cc(Sc3ccccc3)nn2)[C@H]1O
InChIKey: ROQDROPGJRNKKP-VTOAZQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 517.58, ALogP -2.06, HBA 14, HBD 7, PSA 190.78, QED 0.21
Compound (SMILES): Cc1c(O)ccc2c1O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: ZXENTSWEFWSVPG-NSIKDUERSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): Nc1nnc(CCCCCCc2nnc(N)s2)s1
InChIKey: FRCCJOYPVZBKIH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.41, ALogP 1.9, HBA 8, HBD 2, PSA 103.6, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2c(-c3ccc(N)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIKey: CAMPMBNGQBJZQV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 407.52, ALogP 4.82, HBA 5, HBD 2, PSA 79.66, QED 0.48
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: UDQDURKQOJZYOA-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 612.01, ALogP 5.93, HBA 9, HBD 1, PSA 116.82, QED 0.24
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(O)c2)cc1.[I-]
InChIKey: HXBOGVQZBHYICE-ASTDGNLGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): O=C(NCc1cn2ccc(CNCC3CCCCC3)cc2n1)c1cc(=O)n2ccccc2n1
InChIKey: NBHFPPMMMSGUPD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(C)nc5)cccc34)CC2)s1
InChIKey: SRCLTSDGJDOJJI-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 596.74, ALogP 3.75, HBA 11, HBD 2, PSA 142.54, QED 0.31
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: HXJYTHYCWBTDPD-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): CO[C@](C(=O)Nc1c2c(nn1-c1ccc(Br)cc1)CCC2)(c1ccccc1)C(F)(F)F
InChIKey: ZTYDNCYXKAGZJV-NRFANRHFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 494.31, ALogP 5.17, HBA 4, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: YZVUKHONWGMHLA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.69, ALogP 4.85, HBA 8, HBD 2, PSA 133.71, QED 0.28
Compound (SMILES): COc1cc2c(-c3ccccc3Cl)nc3c(c(CNCc4cccc(Oc5ccccc5)c4)nn3CC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: QJNYPSZLUGKDEB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 748.32, ALogP 9.65, HBA 9, HBD 1, PSA 99.97, QED 0.14
Compound (SMILES): CCN(CC)CCCNc1ccc(N)c2sc3ccc(OC)cc3c(=O)c12
InChIKey: VFYDUXNNYJFGIW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 385.53, ALogP 4.15, HBA 6, HBD 2, PSA 67.59, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cccc5ncccc45)cc(c23)C1=O
InChIKey: CRNNXJDFNFFDLG-MZKCMCNWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 640.6, ALogP 4.38, HBA 11, HBD 2, PSA 162.09, QED 0.26
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YQJGWDJICUHELP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.39, ALogP 7.64, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CC(C)(C)CNc1ncc(F)c(Nc2ccccc2C(N)=O)n1
InChIKey: DMKOLOUSHBEOCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.79
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccncn3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: XNYUXDHHCMJSIV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 427.88, ALogP 3.38, HBA 10, HBD 0, PSA 104, QED 0.43
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CC3)C2)s1
InChIKey: UAAGBBJRUCPPCN-ZDUSSCGKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 471.51, ALogP 3.71, HBA 9, HBD 1, PSA 108.35, QED 0.58
Compound (SMILES): Cc1cccc(-c2nnc(Cn3nc(C(C)C)n4c(cc5sc(Cl)cc54)c3=O)o2)c1
InChIKey: NKIGKZYTBFHPBO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.93, ALogP 4.89, HBA 8, HBD 0, PSA 78.22, QED 0.4
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)ccc2[nH]1
InChIKey: FBUAOROHEQQJSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.43, ALogP 4.72, HBA 2, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(C(N)=O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: PTOFKGVHSFAUJF-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.31, ALogP 1.92, HBA 3, HBD 2, PSA 91.55, QED 0.85
Compound (SMILES): CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1.Cl.Cl
InChIKey: YRDHATIFTZROJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.45, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Cc1cccnc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HTNWBTNXZZAJGR-KGWSRGFLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.46, ALogP 0.38, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OC(C)C
InChIKey: VAIVITFWODWQCT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.57, ALogP 4.43, HBA 6, HBD 0, PSA 64.01, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: AFQNMVMMYNTCBF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 602.48, ALogP 4.54, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): O=C(O)CCc1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)nn1
InChIKey: JRVLKLXJZROCAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.39, ALogP 2.74, HBA 7, HBD 1, PSA 103.54, QED 0.58
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCO[C@@H]2C)s1
InChIKey: SDVZMMYXHXDHTH-IAQYHMDHSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccccc4F)C2O3)cc1
InChIKey: UBCZFNCFEZWGPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells co-expressing ERbeta and ERE-luciferase reporter assessed as reduction in relative light unit incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 736.65
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)C1CCCC1
InChIKey: MZAAASPSEYPIHN-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.6, ALogP 2.78, HBA 8, HBD 3, PSA 146.16, QED 0.36
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCOC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: ODVQNAZETSWKTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.03, ALogP 4.42, HBA 10, HBD 4, PSA 126.83, QED 0.27
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2ocnc2c1
InChIKey: ITMNJZKOHXRNHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.34, ALogP 3.32, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1Cl
InChIKey: ZDTSJYDPIUOMCN-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 523.08, ALogP 3.42, HBA 8, HBD 2, PSA 107.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-ILYVXUQDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.42
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)CCCCCCC(=O)NO)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: WOUFIQMKUSEQEQ-MSOLQXFVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 627.69, ALogP 3.78, HBA 8, HBD 5, PSA 179.64, QED 0.13
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)cc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: IEWBFSLZDMTBQL-FWVNDXEPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.39, ALogP 4.22, HBA 6, HBD 1, PSA 68.68, QED 0.53
Compound (SMILES): CNc1nc(C(C)(C)NC(=O)O[C@@H]2CN3CCC2CC3)cs1
InChIKey: XLIPTLQPSWHAOQ-LLVKDONJSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.45, ALogP 2.24, HBA 6, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NC(=O)N3CCOCC3)c2)c1
InChIKey: BNJKXTYBYMIJAB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 383.5, ALogP 2.26, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MXVFNDCIJZQIJB-NKKJXINNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.65, ALogP 1.61, HBA 6, HBD 4, PSA 124.76, QED 0.36
Compound (SMILES): COc1cnc2c(c1)[C@@H](N1CCOc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
InChIKey: OTVQRTLMBVTANG-DEOSSOPVSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 552.56, ALogP 4.67, HBA 8, HBD 0, PSA 87.3, QED 0.36
Compound (SMILES): Cc1ccc(-c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1
InChIKey: CCCFZRPJSPWCTN-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length beta-catenin (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.36, ALogP 3.96, HBA 7, HBD 5, PSA 131.36, QED 0.33
Compound (SMILES): O=C(c1ccoc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: BYVJWTIMUGEKIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(c3ccc4c(N)nncc4c3)CC2)c1
InChIKey: PHJQSCUBZFQTHN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 319.41, ALogP 2.85, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCn2nccc2C1
InChIKey: UMTKGGFXGXHIQY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.57, ALogP 3.44, HBA 6, HBD 2, PSA 91.62, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc(Nc2c(F)cccc2F)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CTYAWULHTMKNSN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.51, ALogP 2.42, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QLDUTPQWWZLFGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 1554.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 412.93, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)cc1
InChIKey: AOGNXLLKMCJHMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)cc2)[nH]1
InChIKey: PAQDXNCOUCJSJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 249.7, ALogP 2.65, HBA 2, HBD 1, PSA 42.09, QED 0.91
Compound (SMILES): Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)NC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIKey: WTULYOJQICTFJF-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.52, ALogP 3.7, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(C)c2)n1
InChIKey: HJAJJBNABQKTMJ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 3.68, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc3c(n2)OCC(C)(C)O3)nc(S(C)(=O)=O)c1
InChIKey: BRDKHBSREKWDRJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 499.55, ALogP 3.2, HBA 10, HBD 2, PSA 141.63, QED 0.52
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cccc(N4CCC[C@@H](N)C4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: HATZWUBBILIEHE-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.63, ALogP 3.18, HBA 7, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CNC(=O)OC(C)(C)C)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CQFMNCAZIKDJDK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 605.5, ALogP 6.83, HBA 7, HBD 4, PSA 142.64, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc(C(C)(C)C)cc4)c3)C2)c1)C(=O)O
InChIKey: OYBSOELXFOZUMK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 535.71, ALogP 6.46, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
InChIKey: POLUTPKUGFNVJI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 576.88, ALogP 5.96, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1ccccc1/C=N/N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: HKKBEXUNPWJUEK-WJEOPBEZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.46, ALogP 3.94, HBA 5, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)OC[C@@]1(CCN(C(=O)Cc3ccc(F)cc3)C1)N2
InChIKey: JYMVLGHFHGCZIO-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.48, ALogP 2.95, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): CC(C)(O)c1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: KTJWYXWMKVNXHU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.53, ALogP 3.4, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4c(C(F)(F)F)cccc4[nH]3)[nH]n2)cc1Cl
InChIKey: SNPGBDDUHQEAMC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 435.79, ALogP 4.89, HBA 4, HBD 3, PSA 95.69, QED 0.43
Compound (SMILES): COCCN(C)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QCGQHNHIDVDHCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 587.53, ALogP 4.43, HBA 4, HBD 1, PSA 112.95, QED 0.32
Compound (SMILES): CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIKey: BCRSOXZYRDBQJC-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.32, ALogP 5.92, HBA 4, HBD 0, PSA 45.56, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: RCZDGGWBJXVSLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.56, ALogP 4.89, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1
InChIKey: DNPJVTOASDCNDW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.54, ALogP 4.56, HBA 6, HBD 3, PSA 125.46, QED 0.36
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CC(O)CO)CC1
InChIKey: LAWRZWSXSYBCPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.55, ALogP 3.33, HBA 7, HBD 4, PSA 119.72, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn(C3CCCC3)c3cc(COc4ccc(C(C)CC(=O)O)cc4)ccc23)cc1
InChIKey: UJEFDPBMKYXMQC-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.6, ALogP 7.28, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC(C)CC3)nc2N1C1CCCC1
InChIKey: BGPJKNPJQSLQTE-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 561.73, ALogP 4.35, HBA 8, HBD 1, PSA 94.14, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)NN(CC(N)=O)C(=O)CCl)cc2)cc1
InChIKey: FFHHHIYSQYVKBA-IBGZPJMESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His-tagged AEP (V18 to Y433 residues) using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as substrate incubated for 30 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.98, ALogP 1.1, HBA 6, HBD 2, PSA 139.11, QED 0.4
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCOCC3)CC2)n1
InChIKey: ZUNJMTVIHFUNRX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)cc1Cl
InChIKey: JKPMYUKOBDYPOT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IXVUWFHZNCLEHV-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7805 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)cc1F
InChIKey: HTHHQAVYYHNLQC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 6895 nM (pChEMBL 5.159999847412109)
Descriptors: MW 282.31, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CN(c2ccc3c(N)nncc3c2)CCN1c1cccc(F)c1
InChIKey: YWVCLDPZBUOCNK-ZDUSSCGKSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.4, ALogP 3.07, HBA 5, HBD 1, PSA 58.28, QED 0.78