lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: AIESTZXBULBROJ-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.23, ALogP 2.9, HBA 3, HBD 4, PSA 102.42, QED 0.45
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2N1
InChIKey: LULFUMCUGHSWTN-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CO/N=C(/COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1)c1ccccc1
InChIKey: GELLMHPPDFNRNV-DAFNUICNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 2, PSA 97.22, QED 0.44
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)c(=O)c12
InChIKey: RVGJWMWMMBRESO-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.89, ALogP 2.23, HBA 9, HBD 2, PSA 137.13, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1
InChIKey: VEGDZMXJLMWSQS-WMIMKTLMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 44.01 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.59, ALogP 3.23, HBA 5, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3I)n2)cc1
InChIKey: DEPLDXFZWRLVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.29, ALogP 3.94, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NBYDUFRCQFUAHA-FWGANANOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.66, ALogP 5.65, HBA 3, HBD 3, PSA 61.36, QED 0.24
Compound (SMILES): CCCOc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: GRWHGMRXBYSWER-YRWFTTLQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.55, ALogP 3.58, HBA 5, HBD 1, PSA 84.52, QED 0.74
Compound (SMILES): C[C@@H](O)CNC(=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: QDOQRVBCETURIO-CQSZACIVSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 3.89, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: MONPBWNFYUPTME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.88, ALogP 4.83, HBA 7, HBD 1, PSA 66.41, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2ccc3[nH]cc(C(=O)NC4CCNCC4)c3c2)cc1
InChIKey: BDSYCXGEKZAZFD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 3.19, HBA 3, HBD 3, PSA 80.71, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(-c5ccc(F)cc5)s4)n3c2)cc1
InChIKey: CPZDGQKMNVXXNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 448.54, ALogP 5.94, HBA 5, HBD 0, PSA 51.44, QED 0.34
Compound (SMILES): COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cn1)CCCCC2
InChIKey: SIIYJGYLRFEFNU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.91, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): N=C(N)Nc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H](C(N)=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: FBEJTKYFDCEJRQ-ZMWLRIRSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 803.92, ALogP 5.69, HBA 7, HBD 7, PSA 210.75, QED 0.04
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O
InChIKey: FGEYJIMYIDJKTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.59, ALogP 5.58, HBA 7, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3C#N)cc2)o1
InChIKey: KNMJCDPRKUXFMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.45, ALogP 4.56, HBA 7, HBD 0, PSA 83.25, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VEHCMQHRDQYNNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 3.77, HBA 5, HBD 3, PSA 79.82, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RPRUFSOEDUIPNK-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): CC(C)N1CC2(CN(c3cc(-c4nn(-c5nc(C(=O)O)cs5)c(CC5CC5)c4Cc4ccc(S(N)(=O)=O)c(F)c4)ccc3F)C2)C1
InChIKey: ATTZHOSTJBBUDW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 668.79, ALogP 4.69, HBA 9, HBD 2, PSA 134.65, QED 0.25
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3c(Cl)cccc3Cl)cc2c1
InChIKey: YGPVQAOKSAQPED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 334.2, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C
InChIKey: NJQONGHAIYGHFF-RTWAWAEBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 547.75, ALogP 7.39, HBA 6, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1c(C)n[nH]c1C
InChIKey: QUUKPNMDVBFXTK-FVQHAEBGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): O=C(C[C@@H](CCO)c1ccc(Cl)cc1)NO
InChIKey: QBLNQHDMSLPBCU-SECBINFHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.69, ALogP 1.7, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC2CC2)c1
InChIKey: ZAEWPVUVQVUGEE-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.46, ALogP 3.48, HBA 5, HBD 4, PSA 117.34, QED 0.46
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO[Si](C)(C)C(C)(C)C)c2ccccc2c1=O
InChIKey: MZIJQTGOQIVPQH-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 731.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1706.98
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Cl
InChIKey: CNFBLHDMTWBWDE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.96, ALogP 4.38, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: QUIAPHMMZAIPAS-JKILKGSJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1244.22
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1cccc2c1oc1ccccc12
InChIKey: LJYNCXNVPFKCRG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.39, ALogP 4.33, HBA 5, HBD 3, PSA 83.73, QED 0.36
Compound (SMILES): O=S1(=O)CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: CIOXGIGXASEFCC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.38, ALogP 2.99, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): Ic1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: YUKVLSNZQPNKOF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 611.26, ALogP 5.79, HBA 4, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: PIGUHLRPVFFTQD-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.45, ALogP 1.93, HBA 10, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): COc1cc(Cl)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SYYMUHFQKVKZDV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.96, ALogP 4.68, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): Cc1cn(C2CCN(Cc3cncc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: IGCBWQMHMMBBRM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.35, ALogP 4.18, HBA 6, HBD 1, PSA 80.22, QED 0.62
Compound (SMILES): COc1c(-c2ccc(F)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YDBWUUASDAUHAT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.94, ALogP 5.87, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCN(S(C)(=O)=O)CC5)c4)c(=O)n3c2)c1
InChIKey: USJNJIHFOSQPFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.75, ALogP 3.31, HBA 11, HBD 1, PSA 123.3, QED 0.27
Compound (SMILES): CC1(C)C[C@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human wild type RIPK1 (M1 to K305) expressed in bacterial system by kinomescan assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(N)cc3)c2C)c1
InChIKey: BDHJMTYEOPCPKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.42, ALogP 2.01, HBA 8, HBD 1, PSA 109.33, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1
InChIKey: VSRUEFVCYYXLCL-LBDOCTSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.47, ALogP 0.94, HBA 10, HBD 3, PSA 136.95, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)NCC(=O)O)c2)c1=O
InChIKey: VXJALQGFRMZOPP-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.5, ALogP -0.18, HBA 8, HBD 3, PSA 139.66, QED 0.49
Compound (SMILES): O=C(O)c1cc(C2CC2)cc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: JBCHSKTVVKEOQD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.74, ALogP 4.91, HBA 3, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): Nc1ccccc1-c1cnc[nH]1
InChIKey: PMRSJVPLBREJKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4ccccc4NS(C)(=O)=O)c3n2)cc(OC)c1OC
InChIKey: QBFYDAUGEMZFAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 111.67, QED 0.37
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3cc(Cl)ccc3Cl)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: JPNTUDQTAVFNQU-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.29, ALogP 5.45, HBA 6, HBD 2, PSA 110.3, QED 0.35
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: DGFVAMZZWLSGTF-JVWAILMASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 5.16, HBA 4, HBD 2, PSA 79.37, QED 0.3
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc(C(=O)N4CCCCC4)cc3)c2c1
InChIKey: QBKZFZYAFZYTFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.47, ALogP 3.78, HBA 5, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCc2c[nH]nn2)[C@@H](O)[C@H]1O
InChIKey: WYIUJTAPUMGPDU-IDTAVKCVSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 378.42, ALogP -0.88, HBA 11, HBD 4, PSA 160.88, QED 0.4
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccccc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QTIQQQXWFXAXOL-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.4, ALogP 4.44, HBA 4, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: LDKOGDKHHNDSAU-FIQOJKKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1151.82
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC[C@H]3CNCCO3)cc(Cc3ccccc3)n2)nn1
InChIKey: TVDVZLKVJBJRCT-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 1.58, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): O=C1CCC2(CCCN(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)C2)N1
InChIKey: HNFVVIFLTYWKBE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 3.43, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCN(c1ccccc1Br)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: CWAJAOBXFPHJDN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 534.48 nM (pChEMBL 6.269999980926514)
Descriptors: MW 697.65, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1ccccc1Cl
InChIKey: AFCGMNBOPOPCSJ-ADRQNKRLSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 451.91, ALogP 3.76, HBA 6, HBD 2, PSA 83.92, QED 0.61
Compound (SMILES): CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: CXPLMLJTOIYBIV-VSHIBTARSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.11, ALogP 2.85, HBA 10, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: TVPNRZPKPMXWJO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCCCc1ccc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: KZNPTCIBMGQHIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 411.55, ALogP 6.23, HBA 2, HBD 3, PSA 56.92, QED 0.31
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CO)c(OC)c4)c3C)c2C)ccc1CO
InChIKey: AOOVNTFCQAITBD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.57, ALogP 6.31, HBA 4, HBD 2, PSA 58.92, QED 0.34
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)C3CCOCC3)c12
InChIKey: PEQAEWZTFCCINX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.49, ALogP 4.15, HBA 7, HBD 1, PSA 95.17, QED 0.53
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: PSCVBIJISQVNJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 368.84, ALogP 2.7, HBA 5, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3cccc(F)c3)nc3ccccc23)n[nH]1
InChIKey: VNAJZEGKZRDOTC-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.44, ALogP 4.97, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CCN6CCCC6)c5C4=O)c(F)c3)cccc2n1
InChIKey: ASZQEBUWDXBOAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 476.53, ALogP 3.97, HBA 6, HBD 0, PSA 59.19, QED 0.42
Compound (SMILES): Cc1c(NC(=O)C2CCCCC2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: FVLKQUGLQPTUCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 538.65, ALogP 5.67, HBA 6, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBDCWRDVRHCAFM-MQBHJHSHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 830.99, ALogP -0.33, HBA 11, HBD 8, PSA 254.5, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIKey: JZOIEFIDJQJNID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.48, ALogP 5.04, HBA 6, HBD 1, PSA 75.22, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: MTZDGHNXQDFUTD-PSMUNZOPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.34, ALogP 3.52, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): CC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIKey: NMRHSUDMRBBQLJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.39, ALogP 1.35, HBA 6, HBD 2, PSA 97.55, QED 0.88
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3cc(O)no3)cc(=O)n(C3CC3)c12
InChIKey: YBMVWTSCNLKTSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.5, ALogP 3.39, HBA 7, HBD 2, PSA 97.52, QED 0.63
Compound (SMILES): COc1ccc(-c2cccnc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: ZUWIDXQQAIMZRZ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.41, ALogP 3.11, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)O)c1
InChIKey: VBFRPCZVSFPEEW-OGIGCNPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: MVFFNEPGXHEWJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.92, ALogP 6.4, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N(C)C(=O)c1ccc(CNCCO)cn1
InChIKey: RLYUDFJFEUOQJX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.51, ALogP 3.19, HBA 6, HBD 2, PSA 83.92, QED 0.56
Compound (SMILES): Cc1cc(CO)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)c1
InChIKey: KEDSMDCNCYBPFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.19, ALogP 2.73, HBA 5, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCCOc3cccc2c3)cc1OC
InChIKey: AFNJECWRDDBTHD-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 743.94, ALogP 8.62, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4O)sc3c2)c(OC)c1C
InChIKey: ZMBLDNMCCXVNJH-IJHRGXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 593.77, ALogP 7.11, HBA 8, HBD 3, PSA 109.78, QED 0.15
Compound (SMILES): CCC[C@@H](NC(=O)c1oc(C)nc1C)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIKey: FOJAWOSIOQNSSO-MSOLQXFVSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.3
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NN3C(=O)/C(=C\c4ccc(Cl)cc4)N=C3c3ccccc3)cs2)cc1
InChIKey: WGYODMUMBPFNHV-KGENOOAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.05, ALogP 4.84, HBA 8, HBD 3, PSA 129.78, QED 0.28
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: OGZCYMKYBPJTCU-SHTZXODSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.4, ALogP 3.69, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): O=C(NCc1ccc(CNC2=NCCN2)cc1)c1ccc2nncn2c1
InChIKey: ZCGWUZNIDBDYSR-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.4, ALogP 0.71, HBA 7, HBD 3, PSA 95.71, QED 0.63
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): COc1c(F)cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: WOYXFSDQRRRBOI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.41, ALogP 3.75, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): CNc1nc(NCc2cc(C(=O)NCc3ccccc3C(F)(F)F)oc2C)nc(N2CCN(C)CC2)n1
InChIKey: BFTHHGXMGFSZDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.54, ALogP 3.13, HBA 9, HBD 3, PSA 111.45, QED 0.41
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: FVAWYYXUUXADHL-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.48, ALogP -1.07, HBA 8, HBD 3, PSA 163.87, QED 0.3
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(CO)c(F)c2)ccn1
InChIKey: OVVVXEOAJOAKLN-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.42, ALogP 3.1, HBA 4, HBD 2, PSA 79.45, QED 0.72
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)F
InChIKey: VFBFPFLWIUKFPJ-SXGWCWSVSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.24, ALogP 1.77, HBA 5, HBD 1, PSA 67.76, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIKey: RQGQKJDVKJFNBW-AWEZNQCLSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: BBQREODNXAHUCT-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.47, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.43
Compound (SMILES): O=C(O)CCCCOc1ccc(-c2cccc(Nc3nsc4cc(CN[C@@H](CO)C(=O)O)ccc34)c2Cl)cc1
InChIKey: SEHMYJWVEQKARZ-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.07, ALogP 5.53, HBA 8, HBD 5, PSA 141.01, QED 0.12
Compound (SMILES): C=CCC1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIKey: MLLIHDVIZHJXIS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.34, ALogP 3.63, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CNc1cc(Oc2cc(C)c(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: UEOWFEBVIKGTDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: VHIUJGGMDZJHML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 595.63, ALogP 5.04, HBA 10, HBD 2, PSA 115.54, QED 0.26
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccncc1
InChIKey: DMAAWLGYWQNKGD-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.4, ALogP 3.07, HBA 4, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(-c4ccccc4)c3)CC2)N1
InChIKey: WZYGFNUYHKPOCL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 392.46, ALogP 1.99, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: GHGRMGRNWYIABV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.01, ALogP 4, HBA 6, HBD 1, PSA 87.66, QED 0.52
Compound (SMILES): Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: TWQJJLPCHVLEMR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 468.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.42
Compound (SMILES): COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
InChIKey: CFADVMDMXMEBDZ-MAWUBSOPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 528.6, ALogP 3.7, HBA 9, HBD 1, PSA 129.34, QED 0.35
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)c(OC)c1
InChIKey: AVXJTJARHISNHM-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77