lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(C(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChIKey: OGSKAGNBGZCUKD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 71.63 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.47, ALogP 5.17, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1
InChIKey: AXXNBSKROWNMJJ-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 447.49, ALogP 3.63, HBA 5, HBD 2, PSA 89.15, QED 0.6
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1
InChIKey: YNTGGPUBNFJFLL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.24, ALogP 2.43, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12
InChIKey: VBXXQNRGFBZKES-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 560.69, ALogP 2.96, HBA 5, HBD 3, PSA 116.84, QED 0.26
Compound (SMILES): CN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: NIMMQTOXCKHRNO-LSWMGQQCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse BaF3 cells assessed as reduction in cell viability by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.6
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1Cl
InChIKey: CQVJIDIHHBUIFB-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.38, ALogP 7.94, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(-n2cnc3ncc(-c4cc(C)cc(C)c4)c(CN(C)C[C@@H]4CCCN4)c3c2=O)c1
InChIKey: ZVBSOPNLLOCCGU-QHCPKHFHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.64, ALogP 3.61, HBA 7, HBD 2, PSA 92.15, QED 0.39
Compound (SMILES): O=C(c1cc(O)c(-c2cc(Cl)ccc2Cl)c(O)c1)c1cccs1
InChIKey: WCVWIQCOIVCBIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.24, ALogP 5.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-VXGBXAGGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
InChIKey: ZQXRKOYFQYIAJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 2.89, HBA 7, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PBJJOLMPJNDNBS-PYQCGGFZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 5081.86
Compound (SMILES): O=S(=O)(Oc1cncc(F)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: UGVWBOBGLPREJY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 455.46, ALogP 3.49, HBA 7, HBD 2, PSA 105.95, QED 0.57
Compound (SMILES): N#Cc1cnc2c(N3CCC(F)(F)CC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: WCKBDTFOHXJHLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 4.81, HBA 5, HBD 0, PSA 46.4, QED 0.57
Compound (SMILES): Cc1cc(C)cc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: AXIJMLLLPVCDAY-XXBNENTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.57, ALogP 4.1, HBA 4, HBD 2, PSA 82.53, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: NZBRGIKWMCBHTI-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 656.6, ALogP 5.08, HBA 6, HBD 2, PSA 119.91, QED 0.11
Compound (SMILES): CCC(=O)NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
InChIKey: KBOORFVZFYBCNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.49, ALogP 1.68, HBA 7, HBD 2, PSA 105.98, QED 0.35
Compound (SMILES): COc1ccc2ncnc(CCNC(=O)C3CC3)c2c1
InChIKey: HKOHROJGEMWWGK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.32, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3cccs3)c2c1
InChIKey: IKONNTXVMMUGRN-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 530.65, ALogP 5.18, HBA 10, HBD 1, PSA 102.33, QED 0.32
Compound (SMILES): Cc1c(-c2ccc3c(c2)/C(=C/c2cc4cnccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIKey: DLWLALBXXKNZFF-ZDLGFXPLSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 409.45, ALogP 4.23, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3cc(C(F)F)cs3)cnc21
InChIKey: UHUIEJUQWSPSJU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.4, ALogP 2.63, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)s1
InChIKey: TWKWAFCIHQUXAW-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 552.69, ALogP 3.66, HBA 12, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCC(C)(C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: QKAXYGBPEAZTJV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 611.61, ALogP 6.51, HBA 9, HBD 3, PSA 131.48, QED 0.17
Compound (SMILES): CCCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GJVPUHJMJVJTOE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.35, ALogP 2.36, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4)cc23)c1F
InChIKey: IJPGTKRRBCMKOP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.46, ALogP 4.42, HBA 5, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: RMKKYGTZWYQWKW-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 HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.57, ALogP 5.72, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCCC1)CCC2
InChIKey: NUDOUHHYOQUTRX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Nc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: JPUWQMPKAYFUDA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.31, ALogP 3, HBA 6, HBD 3, PSA 118.96, QED 0.52
Compound (SMILES): Cc1cc(F)c(C(=O)NCCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIKey: SVKJDPJZMVMETE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 409.51, ALogP 4.6, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: ZQIZUHVFBJELDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): N#CC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: PHJKFZHPVVVLIY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 265.31, ALogP 3.05, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: IVKXCWNFJTWBAZ-VEUOEQISSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.59, ALogP 5.37, HBA 4, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): Cc1cc(COC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(COC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIKey: AVNDYJAIWLTIPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 1 min in presence of H2O2 by Ellman's method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 853.91
Compound (SMILES): CS(=O)(=NS(=O)(=O)c1ccccc1)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: ZXOLTKZKSOZTCH-IGAIMAHKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC as substrate by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.61, ALogP 2.58, HBA 8, HBD 1, PSA 119.88, QED 0.53
Compound (SMILES): CCn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2ccccc21
InChIKey: NIBDAXYLAPBJSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 508.67, ALogP 6, HBA 5, HBD 2, PSA 58.53, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: WYRMCIGECHJLLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.56, ALogP 1.29, HBA 6, HBD 2, PSA 122.04, QED 0.61
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccn(C(C)=O)n4)cc3)cc21
InChIKey: MPQLBQVQHVUFGJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.47, ALogP 3.55, HBA 5, HBD 2, PSA 96.33, QED 0.68
Compound (SMILES): CNc1cccc2cc(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: VUXYPRAXFABKBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 337.34, ALogP 2.52, HBA 4, HBD 4, PSA 111.29, QED 0.58
Compound (SMILES): CN(c1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: UQLJOQKYBXUIFI-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.38, ALogP 5.17, HBA 3, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): COc1ccc(-n2cc(-c3ccncc3)c3cc(-c4cccc(C(=O)O)c4)cnc32)cc1
InChIKey: WAGKTBBLRJOIIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.46, ALogP 5.46, HBA 5, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(Cl)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
InChIKey: LYMROKFAVYVBCB-MIDJFWNWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 683.23, ALogP 7.95, HBA 10, HBD 1, PSA 85.37, QED 0.13
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccn3)c2C(F)(F)F)C1
InChIKey: BFPUCTRJEFKHGP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.45, ALogP 4.69, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3n2)cc1
InChIKey: DSKKGFQMLMVZBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.46, ALogP 3.42, HBA 6, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccc(NCCCN)cc5nc43)cc2)cc1
InChIKey: PQULHQCNCFPICR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of wild-type human ABL2 (A248 to G542 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 645.77, ALogP 5.45, HBA 10, HBD 6, PSA 196.82, QED 0.11
Compound (SMILES): CC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: GTWHZKOJJZOTCX-ROUUACIJSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.95, ALogP 2.73, HBA 6, HBD 2, PSA 83.3, QED 0.8
Compound (SMILES): CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: PEWCSAAVALPVLA-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.93, ALogP 4.5, HBA 4, HBD 2, PSA 80.2, QED 0.51
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccccc2)n1
InChIKey: ROYALXMHZDJWSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(COc2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1)NO
InChIKey: FSISTMZCQJOQNG-DTYDGDTBSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 992.2 nM (pChEMBL 6)
Descriptors: MW 621.7, ALogP 5.58, HBA 11, HBD 3, PSA 141.4, QED 0.1
Compound (SMILES): CC(C)CCn1cc(C#N)c2cc(-c3noc(=O)[nH]3)ccc21
InChIKey: IKBOGUGFFSFLPT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 296.33, ALogP 2.9, HBA 5, HBD 1, PSA 87.61, QED 0.8
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCC4)cc3C2=O)ccc1O
InChIKey: NVQINGBIQLEIMK-MHWRWJLKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.4, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2ccccc2F)o1
InChIKey: YNEFRGBIZAXLOK-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 315.33, ALogP 3.11, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: JBTJGPURAPMJSS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.64, ALogP 4.22, HBA 7, HBD 3, PSA 109.58, QED 0.34
Compound (SMILES): O=C(O)CNc1nc(N2CCC(C(F)(F)F)CC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: CVQAICZUDNHFPW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 478.5, ALogP 4.82, HBA 6, HBD 3, PSA 94.56, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIKey: DFVKEYYIJWSLCG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 511.59, ALogP 6.42, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccccn2)n1
InChIKey: RLTVBHOYTGZPMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.36, ALogP 2.96, HBA 6, HBD 2, PSA 97.62, QED 0.77
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(N)c2n1
InChIKey: PLVALMJHLAPWJB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.4, ALogP 3.45, HBA 6, HBD 3, PSA 106.06, QED 0.56
Compound (SMILES): CCC(=O)N[C@@H]1CNC[C@H](Nc2ccc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)c2)C1
InChIKey: NEFGSTFCOAETMW-CVEARBPZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 508.57, ALogP 3.93, HBA 5, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)c2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: HLHYDLMGCXBYGV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.25, ALogP 2.37, HBA 8, HBD 2, PSA 139.95, QED 0.57
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CCCC1
InChIKey: WTZPCQTWWNDNCQ-IFXJQAMLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 458.49, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: HFZCSRPBQNOYEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.41, ALogP 4.37, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc2cnccc2n1)C1CC1c1ccccc1
InChIKey: VICDKHWHUMCAHR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KRRRLSSLRA as substrate incubated for 75 mins in presence of ATP and DTT by Kinase-Glo luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 289.34, ALogP 3.37, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YEJWIEPCSOSHIJ-CUYCEIPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL-60 cells assessed as induction of cell differentiation of promyelocytes to monocytes after 4 days by NBT reduction assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 432.69, ALogP 6.92, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3nccnc3N)cc2c1C
InChIKey: FXEBJNLNJRDVSG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.32, ALogP 2.41, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccccc2OC(F)(F)F)cnc1C(=O)NC[C@@H](O)C(F)(F)F
InChIKey: PLVUVNNMEKGPMZ-GFCCVEGCSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 < 0.31 nM (pChEMBL 9.508999824523926)
Descriptors: MW 473.35, ALogP 2.05, HBA 7, HBD 3, PSA 131.61, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OSTYGANAJGUOEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.39, ALogP 4.9, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(COC)c12
InChIKey: CEBJBOHJQVCCGF-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.48, ALogP 3.24, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cn[nH]c3)nc21)NO
InChIKey: FNNZNPVSVHKMRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.47, ALogP 1.51, HBA 9, HBD 3, PSA 134.08, QED 0.27
Compound (SMILES): CNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIKey: GQUWQXVESJLVLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 310.4, ALogP 2.28, HBA 4, HBD 2, PSA 58.42, QED 0.91
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC(CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: PRUDMEXVXGQSAD-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: QMXNIIFLVVVJKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.49, ALogP 3.3, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(N4CCCC4)ncc3C2)c(O)cc1O
InChIKey: PDOMDMTVCXVCIW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 382.46, ALogP 2.81, HBA 6, HBD 2, PSA 89.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: SBNULQXUGGEMOY-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3n2)c1)C(F)(F)F
InChIKey: RSVPXGXBCNRHSS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 518.43, ALogP 5.27, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): Cc1cccn1C(=S)SSC(=S)n1cccc1C
InChIKey: SRJLNUGVUCSPLT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.51, ALogP 4.25, HBA 6, HBD 0, PSA 9.86, QED 0.53
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: LXMZGKQZARRMQU-PGTAMALFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.61, ALogP 3.83, HBA 5, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: AMJAYGUNGYXSFK-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.5, ALogP 2.33, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIKey: XGWNKDSIJSHVCT-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.56, ALogP 2.82, HBA 5, HBD 3, PSA 121.18, QED 0.44
Compound (SMILES): CC#CCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: QNWWMLQKGGMJEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.53, ALogP 4.35, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: WUTZLORGLUSWTJ-LSSXRZCCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 521.58, ALogP 4.18, HBA 8, HBD 2, PSA 142.92, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC/C=N/O)OCc1ccccc1
InChIKey: GEISBDMOLKTFDG-RHLNUJDMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 5 mins by fluorometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 2.1, HBA 5, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)cc2[nH]1
InChIKey: NZVWGARFQWOAIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 4.91, HBA 8, HBD 2, PSA 92.37, QED 0.38
Compound (SMILES): [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(C(=O)n2ccnn2)CC1)C(N)=O
InChIKey: RFGHNUDEJGROLQ-VWLOTQADSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-Rh binding to ABHD6 in mouse brain cytosolic fraction preincubated for 1 hr followed by FP-Rh addition and measured after 1 hr by SDS-PAGE analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 637.75, ALogP 2.11, HBA 9, HBD 3, PSA 221.38, QED 0.1
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: KRAQOSRIIQFGRU-NSHDSACASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.44, ALogP 0.54, HBA 8, HBD 4, PSA 147.51, QED 0.31
Compound (SMILES): CCCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: KCMYEMHXIIFYLP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as reduction in TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 234.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1
InChIKey: HMGVZKHMBHCRJQ-DODZYUBVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-protein interaction by HTRF binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.53, ALogP 2, HBA 5, HBD 0, PSA 58.44, QED 0.74
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: GQHRWAQCVMFJPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.31, ALogP 4.3, HBA 4, HBD 3, PSA 94.03, QED 0.27
Compound (SMILES): CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C
InChIKey: OKHILFGONHSMKB-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in HEK293T cells cotransfected with GFP-p22F assessed as reduction in IL-8-induced cAMP incubated for 10 mins followed by IL-8 stimulation and measured after 10 mins by luminescence based assay
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.51, ALogP 4.26, HBA 7, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@@]4(O)C=CC5(C[C@@H]4[C@@](C)(O)CCc4ccccc4)[C@@H](C2)N(C)CC[C@@]315
InChIKey: ZQWVXXKJRGWLBZ-IANNZWDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.61, ALogP 3.65, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CC(C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
InChIKey: WUJVPODXELZABP-WJSYBBSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (1 to 405 residues) (unknown origin) expressed in Escherichia coli BL21 cells using DiFMUP as substrate by dixon plot analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 685.07, ALogP 5.53, HBA 8, HBD 6, PSA 145.94, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC)c23)c1
InChIKey: KNRGTKRISRETJF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.56, ALogP 4.18, HBA 6, HBD 2, PSA 86.38, QED 0.41
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccc(C(F)(F)F)cc1
InChIKey: MANSWFPISOOZGZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 369.35, ALogP 4.46, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CC(C)[C@@H](c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)[C@H]1OC(=O)NC1=O
InChIKey: CAKJWCXUJSSAFG-RBUKOAKNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.4, ALogP 3.71, HBA 4, HBD 2, PSA 88.26, QED 0.71