lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
InChIKey: UWVLPYSRFUDFMR-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 247.34, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3CC4)CC2)no1
InChIKey: ZSBLXIMEXXLTMW-HDJSIYSDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.87, ALogP 4.76, HBA 5, HBD 0, PSA 56.74, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccco1
InChIKey: WCIAIIHXHNODHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 6.02, HBA 7, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCCCO)C4)ncc2F)cn1
InChIKey: GGOWOOULCGODNT-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.55, ALogP 4.32, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CN(C)Cc1cnn(-c2ccnc3[nH]c(-c4cn(C)c5ccc(C(=O)N(C)C)cc45)nc23)c1
InChIKey: CXIPKAUVEYGJGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.53, ALogP 3.07, HBA 7, HBD 1, PSA 87.87, QED 0.45
Compound (SMILES): CC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1nccs1
InChIKey: AXMIALOLWNIBBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.42, ALogP 3.34, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): COc1cc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc(OC)c1OC
InChIKey: SPBDMKHPKACUMT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 397.44, ALogP 2.48, HBA 9, HBD 0, PSA 85.98, QED 0.62
Compound (SMILES): Cc1cc(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4F)(C2)C3)ncn1
InChIKey: LMQTXPPUVFNKBQ-XGSULNKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.47, ALogP 4.4, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AXAXPIHMIVGZHP-NMNUPHIUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.73, ALogP 2.56, HBA 6, HBD 5, PSA 149.42, QED 0.24
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: RNPJVQYOHBAIAC-MPRHAZATSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.43, ALogP 5.24, HBA 6, HBD 2, PSA 91.74, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)(C)O)c2=O)nc1
InChIKey: XCEWASVJPSBUQN-UHFFFAOYSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 552.62, ALogP 2.02, HBA 13, HBD 2, PSA 174.97, QED 0.31
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C)cc1
InChIKey: DTEKTNCRZJGQQN-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.68, ALogP 4.56, HBA 6, HBD 2, PSA 88.07, QED 0.24
Compound (SMILES): OCc1ccc2n1C[C@@H](c1ccc(O)cc1)OC2
InChIKey: IKZAIHICPBLZNQ-AWEZNQCLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 245.28, ALogP 1.96, HBA 4, HBD 2, PSA 54.62, QED 0.85
Compound (SMILES): O=S(=O)(/C=C\c1cccc(Cl)n1)c1ccccc1Cl
InChIKey: KFXKDCZRUNWJSN-HJWRWDBZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2ncon2)cc1
InChIKey: HRPPPBKCIIMXSI-CQSZACIVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.43, ALogP 2.98, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): CCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: GNDJKIUZARFMOV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.09, ALogP 5.62, HBA 8, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: UMLULVIXRRRYMS-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 32290 nM (pChEMBL 4.489999771118164)
Descriptors: MW 467.48, ALogP 3.78, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc2)CC1(C)C
InChIKey: MWBXRFRHHGVRKE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovirus infected Sf21 insect cells using LPC as substrate incubated for 2 hrs by rapidFire based MS/MS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.56, ALogP 4.45, HBA 7, HBD 1, PSA 83.48, QED 0.49
Compound (SMILES): NC(=O)N(O)CC#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1
InChIKey: ZUHBTJDKCVYCTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.35, ALogP 2.76, HBA 3, HBD 3, PSA 95.66, QED 0.42
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: OVSXVZNNBYVZNF-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 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.22, ALogP 2.92, HBA 7, HBD 3, PSA 142.97, QED 0.57
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(-c3ccccc3)c1)CC2
InChIKey: SYQFNJRQNWYSRK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.91, ALogP 3.69, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(C)C2=O
InChIKey: YDWKUOYANGWVGY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.42, ALogP 2.08, HBA 9, HBD 1, PSA 92.07, QED 0.75
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)Oc2ccc(F)cc2)[C@H]1O
InChIKey: KXQOBEYUIZUVPL-NFWSPEMXSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.32, ALogP -0.88, HBA 9, HBD 3, PSA 131.75, QED 0.33
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2Cl)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: AWIKVDQWCFPHOD-VFLNYLIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated 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 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.04, ALogP 5.17, HBA 7, HBD 1, PSA 71.75, QED 0.27
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnc6cc[nH]c6c5)ccc4cn3)cn2)CC1
InChIKey: FJRHAZVXRLFYJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.49, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: CMIHUSTZHQDCPQ-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.52, ALogP 5.5, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1)c1ccccc1F
InChIKey: QQHIEFYRUXIFLD-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 6855 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIKey: RVGGHCQZOWTYLX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.265 nM (pChEMBL 9.579999923706055)
Descriptors: MW 472.88, ALogP 3.82, HBA 7, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): CN(CCN(C)S(=O)(=O)c1ccccc1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: IJMGGXBNMRBBCS-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 556.62, ALogP 3.18, HBA 8, HBD 0, PSA 139.9, QED 0.23
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(c4ccccc4)c4ccccc4)cc3o2)cc1)N(c1ccccc1)c1ccccc1
InChIKey: FVSVQJANVZBUMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 660.68, ALogP 9.84, HBA 7, HBD 1, PSA 109.52, QED 0.18
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]23)cc1
InChIKey: ZNXPYUDGSSNCDX-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.92, ALogP 4.65, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(F)cc1
InChIKey: RQBCWIQZVRKIGU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 379.44, ALogP 4.6, HBA 3, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: KQUKQLUXCYAWHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.55, ALogP 4.3, HBA 5, HBD 4, PSA 122.01, QED 0.26
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: IECFMUHWUSEHOI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1ccccc1
InChIKey: QWWVLVFAUPECRR-BWDMCYIDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 537.68, ALogP 5.33, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN[C@H](C(=O)O)[C@H](C)O)cc1
InChIKey: WKIGWEOSVOBNBE-RZZDQQNDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 58570 nM (pChEMBL 4.230000019073486)
Descriptors: MW 537.61, ALogP 4.39, HBA 8, HBD 3, PSA 115.71, QED 0.26
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2oc(CCN3CCCCC3)cc2c1)c1ccccc1
InChIKey: YFBNXWXXXUPPHK-GWLNUVCFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.64, ALogP 6.9, HBA 4, HBD 2, PSA 56.84, QED 0.26
Compound (SMILES): O=CN1CCCC1
InChIKey: AGRIQBHIKABLPJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of C-terminal His6-tagged CypA (unknown origin) expressed in Escherichia coli C41(DE3) using Suc-Ala-Ala-Cis-Pro-Phe-pNA as substrate by spectrophotometric analysis
Measurement: IC50 > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 99.13, ALogP 0.24, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2SC)nc1
InChIKey: RTYROYLWNSXRBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 430.53, ALogP 5.87, HBA 6, HBD 0, PSA 61.31, QED 0.28
Compound (SMILES): COc1ncc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
InChIKey: KMSMTNCLDLGIKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.33, ALogP 5.89, HBA 5, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIKey: ZLFNHZWFKGOWRN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 550.08, ALogP 5.5, HBA 6, HBD 2, PSA 86.8, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: WEUNNWBKSKIADW-IOJYLXLSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 4897.94
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](N(C)C)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: IINODIWIEGKWRS-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 521.58, ALogP 1.83, HBA 9, HBD 1, PSA 140.99, QED 0.39
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1ccccc1
InChIKey: BCWFKCJJQDOIOO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.51, ALogP 5.86, HBA 3, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YPOQRJZHCULELI-PMVMPFDFSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.62, ALogP -0.13, HBA 7, HBD 7, PSA 199.95, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccccc1)c(O)c2O
InChIKey: XMFONEMVXIXGSJ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.39, ALogP 2.67, HBA 6, HBD 3, PSA 120.77, QED 0.46
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)O[C@H]1CC[C@H](c2ccc(O)cc2O)CC1
InChIKey: VJJRZMLVVDIJDM-SZVBFZGTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase expressed in human SKMEL188 cell lysate using L- DOPA as substrate incubated for 8 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.43, ALogP 3.24, HBA 5, HBD 3, PSA 92.78, QED 0.72
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(F)F)C(=O)N4)ncnc21
InChIKey: VGUJGGOGRNQRLD-DEOSSOPVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.51, ALogP 3.69, HBA 8, HBD 2, PSA 110.51, QED 0.43
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIKey: KIYNJNGEZBKLLJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 433.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 356.86, ALogP 3.6, HBA 4, HBD 1, PSA 63.63, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCN(c2ccccc2)c2ccccc2)cc1O
InChIKey: VBFGNDIKUZOHHD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 3, PSA 102.76, QED 0.55
Compound (SMILES): CC(C)N(Cc1cccc(-c2ccco2)c1)C(=O)c1cc2ccccc2o1
InChIKey: VBKRVSFHOYRESA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 359.43, ALogP 5.74, HBA 3, HBD 0, PSA 46.59, QED 0.46
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3[C@@H]3C[C@H]43)CC2)no1
InChIKey: AQRCKNBRGDXJSE-HPZZRFSDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.88, ALogP 5.24, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)O[C@@H]4CCOC4)CC3)nc12
InChIKey: JYLHWPPEKBIHBK-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.44, ALogP 2.44, HBA 9, HBD 0, PSA 101.25, QED 0.56
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(OC3CN(C)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: SMMVOEJSORIFHU-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 1, PSA 90.1, QED 0.57
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCCC2)c(OC)c1
InChIKey: SIIGPJRXGNGZQA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.41, ALogP 3.32, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): C#CCNC1CCc2c(OCCCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: ISKBDJTZKOCFEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 595.23, ALogP 7.31, HBA 5, HBD 1, PSA 32.67, QED 0.13
Compound (SMILES): CCOC(=O)C1CCCN(Cc2oc(CO)cc(=O)c2O)C1
InChIKey: VOCYSLHXAAGZNE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.33, ALogP 0.61, HBA 7, HBD 2, PSA 100.21, QED 0.77
Compound (SMILES): CC1CCN(CCN(C(=O)Nc2ccc(Cl)cc2)c2ccc3nc(N)sc3c2)CC1
InChIKey: WDEMMKOERLTQMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444, ALogP 5.3, HBA 5, HBD 2, PSA 74.49, QED 0.56
Compound (SMILES): COC(=O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: LFFFUCZTYVCACA-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 654.61, ALogP 4.71, HBA 8, HBD 1, PSA 130, QED 0.16
Compound (SMILES): CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: GULREXMAIJNIBN-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 0.83, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1
InChIKey: IWCPPFDOSLDLBF-BRWVUGGUSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.38, ALogP 2.12, HBA 5, HBD 0, PSA 80.75, QED 0.56
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: WFKMREWCSQWCHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.53, ALogP 4.06, HBA 9, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC=O)cc1
InChIKey: SZGFUQTYCJMUTG-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.64, ALogP 3.75, HBA 6, HBD 3, PSA 113.93, QED 0.2
Compound (SMILES): CCSCc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: OYITZGHTIKFAHB-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.65, ALogP 4.5, HBA 6, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): Cc1cn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2cn1
InChIKey: GEWLBVUCOJHRNA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JBELEMSZEPUNJB-SCZMJFPFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.49, ALogP 2.38, HBA 7, HBD 6, PSA 139.97, QED 0.22
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(F)cccc3c2C1
InChIKey: AVOVWGNLEKEAOX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.29, ALogP 3.25, HBA 2, HBD 2, PSA 64.78, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1cccc(C)c1)C(=O)NO
InChIKey: RCOFEJYDIJTJLG-NLDZOOGBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 574.68, ALogP 2.37, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@@H]3CCCOC3)c2[nH]c1=O
InChIKey: STRKXNWUDKIREF-BZUAXINKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.47, ALogP 0.92, HBA 6, HBD 4, PSA 108.14, QED 0.62
Compound (SMILES): CC[C@H](O)[C@@H](O)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OENOHUSGKRMHOH-LDMAEGJFSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 422.47, ALogP -4.6, HBA 11, HBD 7, PSA 208.04, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Cl)cc1)C(=O)OC2
InChIKey: GEIJWCQHHWUHNK-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.9, ALogP 4.94, HBA 5, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): Nc1ccc(C(Cn2cnnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: NDQLCXWMQHDJLD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 384.44, ALogP 3.93, HBA 6, HBD 3, PSA 97.19, QED 0.36
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(Cl)cc5)/C(=N\NC(N)=S)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: CSJWTYNYRTWXCI-LYGYVDOWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.41, ALogP 8.92, HBA 4, HBD 3, PSA 79.87, QED 0.22
Compound (SMILES): c1ccc(C2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: QSDVFYICXDIDQB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 277.41, ALogP 4.03, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CC4CC4C3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: TVSGYEDQTOLUMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR stably expressed in HEK293 cells assessed as inhibition of acethylcholine-evoked currents by whole-cell patch clamp method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.93, ALogP 2.93, HBA 5, HBD 1, PSA 98.29, QED 0.67
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(Cl)c(Cl)c2)c1)N(O)C(N)=O
InChIKey: XMHJJPJCMXAPJF-FKSKYRLFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 510.42, ALogP 5.46, HBA 3, HBD 3, PSA 95.66, QED 0.22
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(CC2CCN(C)CC2)CC1
InChIKey: MFGSBTSKIFVDPU-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 481.73, ALogP 4.03, HBA 4, HBD 3, PSA 63.4, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccccc2O)nc2c1cnn2-c1ccc(Br)cc1
InChIKey: AHSQWNXGMMAMPF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.21, ALogP 3.24, HBA 5, HBD 2, PSA 83.8, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C[C@H](C)N1
InChIKey: SMCMAUGDQUGKPG-OKILXGFUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.54, ALogP 3.23, HBA 7, HBD 4, PSA 106.59, QED 0.47
Compound (SMILES): CCCCCCc1nc(-c2c(O)c(C)c(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@@]23C)cs1
InChIKey: NUSZTFCBXVTAMV-VWLOTQADSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.56, ALogP 5.17, HBA 8, HBD 3, PSA 116.95, QED 0.38
Compound (SMILES): CCOCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: LWVCZJGIOJWYJM-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: NLTIRULISDKNKR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.32, ALogP 3.56, HBA 2, HBD 2, PSA 64.78, QED 0.65
Compound (SMILES): C[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1
InChIKey: WTQTXPXOHUNDIF-NLFFAJNJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: LAINMOUUNLUPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 2.34, HBA 6, HBD 1, PSA 141.54, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(CC3CC3)cnc2N2CCCC(F)(F)CC2)ccn1
InChIKey: MLNHJUHDJAFYTC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.53, ALogP 2.95, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)cc3F)n2)CC1
InChIKey: QYNQZGJHBXPSHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 553.5, ALogP 5.25, HBA 9, HBD 2, PSA 105.89, QED 0.31
Compound (SMILES): COc1cccc(OC)c1NC(=O)NS(=O)(=O)/C=C/c1nccs1
InChIKey: WSJMPFSWSGYREF-RMKNXTFCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.28, HBA 7, HBD 2, PSA 106.62, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: DGWPDVBZAYPJAL-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 646.74, ALogP 5.77, HBA 9, HBD 1, PSA 121.86, QED 0.17
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(N3CCN(CC(F)(F)F)CC3)cc21
InChIKey: VERAWADEXWDCIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.46, ALogP 3.56, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccncc2)n1
InChIKey: QKKUIHKMCHHWCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 337.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.36, ALogP 2.96, HBA 6, HBD 2, PSA 97.62, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)cc(C)c3O2)cc1
InChIKey: IJHLSKFCCOIANP-OOPUVKFSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 559.79, ALogP 8.6, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2ccc(C(F)(F)F)cc2)c(C)c1
InChIKey: ACRAKZAJWSXQLL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.58, ALogP 5.47, HBA 4, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: PZCRHFFOGUZKAP-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 622.81, ALogP 5.16, HBA 6, HBD 4, PSA 142.7, QED 0.18