lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-LJQANCHMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 8769 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: MEMFHTLBWUGBRN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 470.59, ALogP 5.13, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: FQXFPJCBQXLSMF-XNCCSTQDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 522.64, ALogP 0.45, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccccc4)n3)cc1)CC2
InChIKey: GGYLNXOOXADNHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 620.71, ALogP 5.22, HBA 10, HBD 1, PSA 112.86, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4ccsc34)cc2)no1
InChIKey: MVOZMWDKKNZOEL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 407.5, ALogP 4.9, HBA 7, HBD 2, PSA 92.94, QED 0.49
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: MKGIGQPTXXJMDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Cn1c(Cl)cnc1CN1CC(CO)Cc2cccc(F)c21
InChIKey: PQJDHTGRGCEAFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.77, ALogP 2.38, HBA 4, HBD 1, PSA 41.29, QED 0.95
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIKey: UUUUFICXTVCJQV-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.85, ALogP 3.74, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): N#Cc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cn1
InChIKey: LHQWPXLJMIQYRI-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 355.4, ALogP 2.73, HBA 5, HBD 1, PSA 95.9, QED 0.78
Compound (SMILES): OC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: UUPHPKKIPSWLBT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.34, ALogP 3.37, HBA 4, HBD 3, PSA 90.48, QED 0.48
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCO)n2)cn1
InChIKey: CHCLJCRCFTUOME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 216.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.36, ALogP 1.89, HBA 8, HBD 4, PSA 118.78, QED 0.49
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCCCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: DOKNFUHDJWMOPQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.09, ALogP 6.83, HBA 4, HBD 2, PSA 61.67, QED 0.28
Compound (SMILES): COc1ccc2c(C[C@H](NC(=O)CCCN)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)c[nH]c2c1
InChIKey: MDHSSTAAIFVRKT-RGRQWMLTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2463 nM (pChEMBL 5.610000133514404)
Descriptors: MW 711.87, ALogP 1.96, HBA 7, HBD 9, PSA 243.33, QED 0.04
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: KTAQMOJYRBWDFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2615.38 nM (pChEMBL 5.579999923706055)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C
InChIKey: XUQRWWGOYHSAHA-SLQAJWMNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 620.63, ALogP 6.99, HBA 7, HBD 1, PSA 105.09, QED 0.22
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(C(F)(F)F)sc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: UXWOHUGVMXQDJV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 516.48, ALogP 5.77, HBA 6, HBD 2, PSA 93.21, QED 0.32
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: YCLAFZBSFWLXSD-QPJJXVBHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 558.46, ALogP 7.9, HBA 6, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@H]1C
InChIKey: SKZPLBFYOPPFIH-QGZVFWFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.535 nM (pChEMBL 8.600000381469727)
Descriptors: MW 668.99, ALogP 6.66, HBA 8, HBD 1, PSA 121.14, QED 0.14
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: PFOOSTYYGDXTKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.42, ALogP 6.13, HBA 5, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CCN3CCOCC3)c[nH]c2c1
InChIKey: GNMFEUSRBKSIAG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.42, ALogP 2.91, HBA 5, HBD 1, PSA 58.97, QED 0.62
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(F)cc1
InChIKey: RTETZRVTCAMFFZ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.31, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: YCFZRTPAYLSXMM-JNSHFYNHSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.42, ALogP 3.44, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): COCc1cc2cc(C)cc(-c3nn4cc(C)nc4s3)c2o1
InChIKey: DPYVWLUNTGRINZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.38, ALogP 3.97, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): Cc1cccc([C@@H](O)C(=O)Nc2ccc(-c3cnc(N)c(C(=O)NC(C)C)c3)c(C)c2)c1
InChIKey: GZISLAWEFNWGCT-JOCHJYFZSA-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 432.52, ALogP 3.76, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: OHHCIRJUIDNYFH-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 496.09, ALogP 8.43, HBA 3, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc(F)c1
InChIKey: GBIZDVRRLALZAJ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.38, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIKey: VINMKZJKPGADJD-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 330.36, ALogP 0.24, HBA 7, HBD 2, PSA 124.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: BHSBXYPZNKQJQJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 306.35, ALogP 1.05, HBA 4, HBD 3, PSA 114.18, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: JXBOBTYCILJUPV-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 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.37, ALogP 2.56, HBA 3, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): CC(C)Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2
InChIKey: RCKKARIYYYMDBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 508.64, ALogP 4.5, HBA 6, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC[C@H](NC(=O)c2ccc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)CC1
InChIKey: LUCHABJUYSYJAT-RVWRWSNSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 763.3, ALogP 3.8, HBA 10, HBD 2, PSA 149.4, QED 0.32
Compound (SMILES): CS(=O)(=O)c1nc(C2CCCCC2)cc(C(F)(F)F)n1
InChIKey: VPSZIIAFFPBLGA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.33, ALogP 2.95, HBA 4, HBD 0, PSA 59.92, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PRJUAPRAKGTSJJ-VDGSWKMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 656.57, ALogP 5.19, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: BJAVENUWIZUEQO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 406.43, ALogP 4.9, HBA 6, HBD 2, PSA 87.58, QED 0.66
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)C3CC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: WEHQRPWSMXJUHK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 582.81, ALogP 7.58, HBA 6, HBD 1, PSA 88.85, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1)c1ccccc1Nc1ccc(F)cc1
InChIKey: JGGGGCFPARYTPH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 576.63, ALogP 6.98, HBA 8, HBD 3, PSA 100.64, QED 0.17
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)(F)F)c3nnc4ccc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: OXISIPGDBSNEQE-JTSKRJEESA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 631.54, ALogP 5.69, HBA 9, HBD 2, PSA 150.68, QED 0.22
Compound (SMILES): Cc1c(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: SWPZLABVLATEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.41, ALogP 1.86, HBA 5, HBD 4, PSA 143.53, QED 0.51
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)C1
InChIKey: VTENKIYWXFNKIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cc(F)ccn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: COJIFWFNKQDYFM-XLIONFOSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.53, QED 0.42
Compound (SMILES): Cc1cc(-c2ccccc2)n2nc(-c3nc4ccccc4c(=O)o3)nc2n1
InChIKey: IUMYHPIDLATEJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03433
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34(H1N1) infected in HEK293T cells incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.36, ALogP 3.27, HBA 7, HBD 0, PSA 86.18, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LUZCTWIDQZLWAF-RYAAOHTHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1648.11
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(C(F)(F)F)ccc12)C1CC1
InChIKey: CKHKJWHZHKPBLD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N\c2ccc(S(=O)(=O)NC(=N)N)cc2)cc1
InChIKey: CZDXMOVGCZWZDQ-MSXFZWOLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.5, ALogP 2.1, HBA 9, HBD 3, PSA 178.59, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: GRORJDUSYRNCQE-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1591.89
Compound (SMILES): COc1cc(F)c2nc(-c3cccc4c(=O)n(C)cnc34)sc2c1
InChIKey: FKQACTGJKNDFTK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 341.37, ALogP 3.36, HBA 6, HBD 0, PSA 57.01, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)n(C)n1
InChIKey: NTRKYUHADCVHCH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 459.38, ALogP 4.28, HBA 6, HBD 2, PSA 89.07, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1ccccc1)cn2Cc1cccc2ccccc12
InChIKey: KFIPPTVKFZQMJH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.54, ALogP 7.88, HBA 2, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: RQQANLONCCQOFP-KLRXCSFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 2082.34
Compound (SMILES): Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CNC(CO)(CO)CO
InChIKey: DHBQCOMODOBUIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 30.49 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.69, ALogP 5.13, HBA 9, HBD 4, PSA 133.43, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FCPLCFWOFKDILP-KZEFWJKESA-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 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 742.72, ALogP -1.57, HBA 10, HBD 9, PSA 304.09, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccc(C)c(C)c3)n2)cc1
InChIKey: IRLLOJCBWDXQKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.96, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): COc1ccccc1-n1cc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)nn1
InChIKey: STUPPNUNWWWNAS-WMLDXEAASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.38, ALogP 3.2, HBA 5, HBD 1, PSA 51.97, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIKey: HIAOLTCVCGLFPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZZECMHLTXSPBJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 540.44, ALogP 3.66, HBA 6, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KQYWQHANVZWYRJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.42, ALogP 2.71, HBA 7, HBD 2, PSA 97.72, QED 0.54
Compound (SMILES): O=C(CCCCCONC(=O)c1nccc2ccccc12)NO
InChIKey: BMUUUIGOTZRXBG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.35, ALogP 1.96, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5CN(c6cccc(Cl)c6)C[C@@H]54)no3)c(=O)c21
InChIKey: PXCDDIGJGSYRSZ-FOLVSLTJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium based FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.86, ALogP 2.06, HBA 9, HBD 0, PSA 94.87, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: IOOKGNDXFBQOTQ-YUFWIWHBSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1079.74
Compound (SMILES): O=C(O)[C@H]1NCCC[C@H]1CCB(O)O
InChIKey: BCDAPIAXTFPHJI-BQBZGAKWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 201.03
Compound (SMILES): OCC(O)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: CZHIWENXJPDIOV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 308.34, ALogP 1.93, HBA 5, HBD 3, PSA 86.96, QED 0.54
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: MIIFHVXEAJWDFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.54, ALogP 4.87, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ncccn2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: KWJUGHRFXRQCLM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 assessed as AMP release using Coenzyme A/ATP as co-substrates by AMP Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.44, ALogP 1.71, HBA 10, HBD 2, PSA 140.41, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2csc3ccccc3c2=O)cc1C
InChIKey: GCSVOIRJAMUXTG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.39, ALogP 4.13, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cn1c(Sc2cccc(F)c2)cc(=O)n(O)c1=O
InChIKey: YEYNYDSNUUUHSX-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 268.27, ALogP 1.07, HBA 6, HBD 1, PSA 64.23, QED 0.65
Compound (SMILES): O=C(NC[C@@H](O)CF)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SRVYDEMTJSCGJC-INIZCTEOSA-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 459.44, ALogP 3.84, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CC(=O)NCCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: QDZYPZCKVMBVSN-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 468.48, ALogP 3.65, HBA 4, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc3c2OCCO3)CC1
InChIKey: XIEHRTNAVGHOGK-WSUVESLISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.55, ALogP 3.37, HBA 4, HBD 2, PSA 62.83, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCCBr)B(O)O)c1cnccn1
InChIKey: XWYUVSZLFROFDH-AEFFLSMTSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.17
Compound (SMILES): O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: OXAVSEDRFGCUAY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 503.52, ALogP 6.44, HBA 4, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: FBMMJCLHMFIELU-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 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 505.56, ALogP 2.73, HBA 9, HBD 2, PSA 145.97, QED 0.35
Compound (SMILES): CS(=O)(=O)CCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: PFKOOHUQHGNDAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 443.46, ALogP 1.94, HBA 9, HBD 3, PSA 132.69, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC(O)COc6cccc7[nH]c8ccccc8c67)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YMYYDUDJQKQPQA-YCMWWSBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 711.9, ALogP 7.57, HBA 7, HBD 3, PSA 88.21, QED 0.13
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC(COc3ccc(F)cc3Cl)CC1)C2
InChIKey: ZXSYTHGPTJFVMM-XVDXERDNSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 396.85, ALogP 2.99, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Fc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIKey: URXIMQMZYBHMLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.78, ALogP 5.6, HBA 6, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: BNVSAXDUUSCZQU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.51, ALogP 3.51, HBA 7, HBD 1, PSA 82.42, QED 0.62
Compound (SMILES): O=Cc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: CJJZNKSNNFVVKR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.3, ALogP 1.38, HBA 8, HBD 1, PSA 107.45, QED 0.68
Compound (SMILES): Cc1nccc(N2C[C@@H]3C[C@@H]3c3nc(C4(NC(=O)c5ccc(F)cc5)CC4)ccc32)n1
InChIKey: LIKLGSNBWVOPFZ-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.47, ALogP 3.99, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): Clc1cnc(CNc2cc(Cl)c3sncc3c2)s1
InChIKey: CGNZYEWKMPOHJG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CCCC3)ncc2Cl)c1
InChIKey: ULAGPFBZUSMUJH-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.78, ALogP 5.25, HBA 4, HBD 2, PSA 49.84, QED 0.79
Compound (SMILES): C/C=C/c1[nH]c2nc(C)nc(Cl)c2c1Cl
InChIKey: DJTARJMJPYVPOK-ONEGZZNKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 242.11, ALogP 3.61, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(Cc2cc(F)cc(F)c2)C3(C)C)cc1
InChIKey: CDQHSHMPFBIGGF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.48, ALogP 4.26, HBA 4, HBD 2, PSA 64.26, QED 0.64
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(OC6CCNCC6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: LLEKHSYWBGDDDL-WDOBXHAESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.55, ALogP 3.4, HBA 7, HBD 1, PSA 77.31, QED 0.67
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCCc3ccccc3)cccc12
InChIKey: IACQTMRIUCZNRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 326.42, ALogP 2.94, HBA 3, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(C#N)c(F)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: BHZFNZOSLMKCCA-XESZBRCGSA-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 455.49, ALogP 3.82, HBA 7, HBD 2, PSA 104.05, QED 0.72
Compound (SMILES): CNC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: LEZMWKCCTHVQGP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.8, ALogP 3.56, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)NO)c1
InChIKey: RQXCVXFEJHFUED-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1
InChIKey: AOLFGAICWOURJE-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 335.28, ALogP 4.16, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: SCAMBECEMHXFAZ-QGZVFWFLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.48, ALogP 1.34, HBA 6, HBD 5, PSA 135.27, QED 0.3
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccc2cccnc12
InChIKey: RWNNWYMYKQIEIH-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 406.49, ALogP 5.43, HBA 3, HBD 3, PSA 69.81, QED 0.35
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: WFZLOYYQIHKJAI-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 331.42, ALogP 4.5, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): COc1cc(NC(=O)CCCCCCCCCCC(=O)NO)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: LJSLKPUUEAZXGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 572.71, ALogP 6.73, HBA 8, HBD 4, PSA 130.4, QED 0.07
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4cnc(-n5cc(F)cn5)cn4)C3=O)CC2)n1
InChIKey: QSTYMDLOACKCHV-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 545.63, ALogP 3.65, HBA 10, HBD 2, PSA 133.64, QED 0.37
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccc4ccccc4c3)c2C1=O
InChIKey: FPRGWPJGUQSCQB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 588.66, ALogP 4.47, HBA 6, HBD 2, PSA 111.81, QED 0.25
Compound (SMILES): Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3
InChIKey: AIPDWZSAAUJOIQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 467.5, ALogP 3.97, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIKey: SHDZNBAQAWUOQS-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 377.15, ALogP 3.47, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: ZKCWLHNBSUDOEE-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: QRSNFCBGLDWPJL-ZYENLXRASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 756.83, ALogP 7.14, HBA 11, HBD 2, PSA 149.11, QED 0.14