lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2ccnc(N)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: KTNPMQFOVMMEPF-HUUCEWRRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 400.5, ALogP 3.58, HBA 8, HBD 3, PSA 102.52, QED 0.58
Compound (SMILES): Cc1cc(NC2=NC(=O)/C(=C\c3c4ccccc4cc4ccccc34)S2)no1
InChIKey: BEJMCFWWVSSWOF-XDHOZWIPSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2 alpha (unknown origin) relative to control
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.45, ALogP 5.37, HBA 5, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): C[C@@H](CN1CCOCC12COC2)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: PVEVLOWROJAGCU-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 562.69, ALogP 4.07, HBA 9, HBD 0, PSA 73.61, QED 0.35
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1
InChIKey: IGUBJYAQDABPJX-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 = 1 nM (pChEMBL 9)
Descriptors: MW 436.54, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(C(F)(F)F)cn3)CC1)c(=O)n2C
InChIKey: GADYMGJDEMGYOZ-HXUWFJFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.64, ALogP 0.87, HBA 12, HBD 1, PSA 123.34, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: HDBOEUSOIAHISU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 456.5, ALogP 4.85, HBA 5, HBD 3, PSA 105.34, QED 0.37
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIKey: JBGYKRAZYDNCNV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET (AKT1, 2 mM ATP)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.46, ALogP 3.5, HBA 5, HBD 2, PSA 99.3, QED 0.56
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccco1
InChIKey: DVMCRBPTCKGCAX-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 557.66, ALogP 4.01, HBA 11, HBD 2, PSA 126.47, QED 0.33
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIKey: BZKHQYHQHLKJNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.42, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): O=C(Nc1cncnc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: VAYBREBDFXCUMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.37, ALogP 1.9, HBA 7, HBD 2, PSA 105.16, QED 0.74
Compound (SMILES): O=c1cc(CO)oc(CNc2ccccc2)c1O
InChIKey: AVVQTBMUYMKXNG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer 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 FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 247.25, ALogP 1.45, HBA 5, HBD 3, PSA 82.7, QED 0.76
Compound (SMILES): CCCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: DGMIBAKELSLWNR-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.87, ALogP 4.46, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BVIRNVFYWMGLNY-ARLMWRGNSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.29, ALogP 1.87, HBA 3, HBD 5, PSA 144.16, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(Cl)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YIJWVDCONAMMTK-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CN1CCc2cc(-c3n[nH]c(=O)o3)ccc21
InChIKey: RLNBXODCBJHBSU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 217.23, ALogP 1.02, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): N#Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: UTVJKNSRQUMWPU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.72, ALogP 4.27, HBA 3, HBD 3, PSA 88.91, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: FSFGUIPLHFBYIB-FYIPUUIRSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1214.35
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: AORPOSMNKUXLSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.21, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CNC(=O)c1cc(C)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: BQTYBMLMAQVNLI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.4, ALogP 3.07, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): CNC(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QSLVNLAOJMXZIQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.53, ALogP 3.74, HBA 5, HBD 2, PSA 95.91, QED 0.48
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
InChIKey: KRBBWBIWNGADAV-JHBALVGMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 4.65, HBA 5, HBD 3, PSA 64.96, QED 0.37
Compound (SMILES): CC(C)c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1
InChIKey: NUZFZXFUTRKCNE-SXGWCWSVSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.79, ALogP 4.96, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: XSVDBJSFVAZDBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.85, ALogP 5.95, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): CC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: NWPNUSZJHHBEEI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.82, ALogP 3.68, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MREMAWQXBDPMKX-HVTMSEKVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 5197.82
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
InChIKey: ATAGNEQOVPGVSV-BXGDTPBJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 6.32, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4cccn4C)nc3)ncnc2cc1OCCCNC1CCCC1
InChIKey: BNEVROJYJXVARX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 40 mins by ADP-Glo Reagent based method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.61, ALogP 4.06, HBA 10, HBD 3, PSA 128.11, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(O)c2)c1F
InChIKey: OHPGMZBNBHNXPV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.39, ALogP 4.7, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)CC1
InChIKey: RRTSJQHYOHZSAR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.67, ALogP 4.59, HBA 7, HBD 3, PSA 101.65, QED 0.29
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: JBMFUTZFKCPWOQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced calcium signal incubated for 20 mins by FLIPR assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 366.51, ALogP 2.44, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5cc6c(-c7ccncc7)cncc6[nH]5)c4c3)c2)C1
InChIKey: RDNJPAIAMCWXMQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.54, ALogP 5.47, HBA 6, HBD 2, PSA 99.27, QED 0.32
Compound (SMILES): CN(Cc1ccc2c(c1)CCCO2)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: DCXGLZTZRFVNQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.92, ALogP 6.02, HBA 5, HBD 0, PSA 51.39, QED 0.39
Compound (SMILES): CCC(=O)N(Cc1cccs1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: XQGVSLZEYOIFTF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 505.68, ALogP 5.21, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): CC(C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F)C1COC1
InChIKey: KAKHWYXRXADBMY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 638.72, ALogP 4.8, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(C#N)ccc32)nc1N
InChIKey: GWPPRVRHGLKKCT-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.45, ALogP 2.78, HBA 9, HBD 2, PSA 148.97, QED 0.49
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccn1)c1ccc2ccccc2c1
InChIKey: MXIKPNWJFPZIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 314.8 nM (pChEMBL 6.5)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C#N)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: OBBIVOUGEHMNJH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): O=C(Nc1ncncn1)NC12CC3CC(CC(C3)O1)C2
InChIKey: GLPYCPUCLLCUJB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 275.31, ALogP 1.3, HBA 5, HBD 2, PSA 89.03, QED 0.85
Compound (SMILES): O=C1c2cc(O)ccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: ZRDWJCISGUNPDO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.7, ALogP 2.54, HBA 6, HBD 1, PSA 85.08, QED 0.57
Compound (SMILES): CC(C)NNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: KFEITKITLIVSCT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)N(CCCCN1CCN(c3cccc4sccc34)CC1)S(=O)(=O)CC2
InChIKey: MDHWQDYGWGZBFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.66, ALogP 3.78, HBA 6, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C#N)CC1
InChIKey: NKFZWJFQHSGCNX-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.38, ALogP 2.1, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1
InChIKey: IRZHJAGVDPAPOG-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.33, ALogP 2.31, HBA 4, HBD 2, PSA 99.06, QED 0.72
Compound (SMILES): S=C([S-])OC1CC2CCC1C2.[K+]
InChIKey: CCCNUHCTROYFDH-UHFFFAOYSA-M
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of recombinant Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using phosphatidylcholine as substrate by amplex red assay relative to control
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 188.32, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.5
Compound (SMILES): Cc1cc(F)cnc1N1CCCN(C(=O)CCCc2cccc3ncccc23)CC1
InChIKey: WEHKFHCZKXDXEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: NTNICGXTJVITDR-QASNXKAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 528.06, ALogP 5.63, HBA 6, HBD 2, PSA 91.96, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3cc(O)cc(C)c3O2)c1
InChIKey: WWOYMCMUKJEMPU-JFKYVIAOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.76, ALogP 8.29, HBA 4, HBD 2, PSA 67.79, QED 0.2
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)c(F)c1
InChIKey: IKKKGQFAOCPSQY-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 656.6, ALogP 5.14, HBA 7, HBD 0, PSA 109.77, QED 0.14
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCC[C@@H](c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-IQGLISFBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): Cc1cc(C)cc(Nc2cc(-c3ccco3)cc3c2c(=O)[nH]c2ccccc23)c1
InChIKey: NSMJWZNMHGYXQW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.45, ALogP 6.3, HBA 3, HBD 2, PSA 58.03, QED 0.36
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1
InChIKey: NQOBCGNEXNXNCO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.5, ALogP 4.63, HBA 5, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): O=c1cc(CO)oc(C(Nc2nccs2)c2ccccc2)c1O
InChIKey: ORPGRBXPGODSFW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer 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 FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 330.37, ALogP 2.5, HBA 7, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): Cc1noc(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)n1
InChIKey: URSXOBYXPHPCEM-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.45, ALogP 3.16, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIKey: ZSMOTGGOUUIFRC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(C(N)=O)cc1
InChIKey: GIPATWDBLFRMHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.44, ALogP 1.4, HBA 5, HBD 4, PSA 136.54, QED 0.48
Compound (SMILES): CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1
InChIKey: QTCSXAUJBQZZSN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorogenic substrate by fluorescence microplate reader assay
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 456.42, ALogP 5.12, HBA 6, HBD 1, PSA 94.05, QED 0.43
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)cc1
InChIKey: TVFPTDHVUXWIMG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: AZSDWPXJLOLACA-WUZJXDRUSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.53, ALogP 4.28, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccccc2)CCCC1
InChIKey: UNNYRSILELJUBF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 1.37, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(O)cc34)cs2)c1
InChIKey: FYNHVEYOHSLCKR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.51, ALogP 2.94, HBA 7, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NNHYEPKKSSZIFG-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): COCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: XOSQVEAJBXFZJM-JSJVQHDDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.7, ALogP 6.8, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(C)cc21
InChIKey: JHMRLWGTYLNWFB-PQSQGURPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 475.93, ALogP 4.8, HBA 6, HBD 1, PSA 85.83, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: SAWCBAUVKDSTHS-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.96, HBA 5, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Cl)c1
InChIKey: YYEWDYMBVPPZDJ-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 602.14, ALogP 5.07, HBA 10, HBD 2, PSA 113.33, QED 0.29
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CCCO1
InChIKey: RWGUBJMPOFYASI-OATREDKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 611.6, ALogP 5.06, HBA 8, HBD 2, PSA 127.74, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: FQFVDLVGEBZNIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 536.63, ALogP 0.1, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4[nH]3)cc12
InChIKey: MFTIFGKEVGPMKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 2055 nM (pChEMBL 5.690000057220459)
Descriptors: MW 455.52, ALogP 6.12, HBA 4, HBD 4, PSA 115.81, QED 0.24
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CCCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: WMSGKRWJAWAWMS-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 669.83, ALogP 3.42, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: CDLZZMQDUZSTPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.52, ALogP 5.5, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CN1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: OMQUFKBWTVXQNG-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 278.4, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cs1
InChIKey: ZHXUKLZFCFJOMF-KDOFPFPSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 492.44, ALogP 4.3, HBA 5, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cccc(OC)c3)ccc12
InChIKey: YJKPHARNBOEYOG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.44, ALogP 4.01, HBA 5, HBD 3, PSA 109, QED 0.41
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc2n1
InChIKey: VWMDFXCKKBFUOT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 341.37, ALogP 1.09, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: MMLFTESUTQGDRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.48, ALogP 2.94, HBA 6, HBD 3, PSA 116.39, QED 0.57
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N)cc3C2=O)ccc1O
InChIKey: WTZKCUCWDBIXFW-WUXMJOGZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 281.31, ALogP 2.81, HBA 4, HBD 2, PSA 72.55, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: ULQTTXIVEXAAFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.54, ALogP 5.51, HBA 9, HBD 1, PSA 82.68, QED 0.38
Compound (SMILES): O=C(Cn1nc2ccc(F)cn2c1=O)NC1(c2cccc(Cl)c2)CC1
InChIKey: SMEVRETXSIXYJP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 360.78, ALogP 2.09, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)NCc2ccccc2)CC1
InChIKey: PTKNFBGYHLSZLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.39, ALogP 3.1, HBA 5, HBD 3, PSA 111.1, QED 0.23
Compound (SMILES): O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: XCFWDWZDUYRYOZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.47, ALogP 4.49, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: NINYJOWJFLWTAO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 613.61, ALogP 7.36, HBA 7, HBD 1, PSA 89.96, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(F)c2OC)[nH]1
InChIKey: CDTSTJLGPRPJJT-VWNXMTODSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)c1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: YALDVBFKMVLJRU-SCTDOJESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 552.62, ALogP 4.22, HBA 6, HBD 3, PSA 107.7, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)C3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: LWSWCRMTCQGGDJ-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 490.55, ALogP 4.34, HBA 5, HBD 1, PSA 51.29, QED 0.5
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: YOAVLBDWCVGCKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1C1CC1
InChIKey: FEXDIWYWANOVIK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.5, ALogP 3.98, HBA 8, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccc(OC)cc1)c1cc(C)cc(C)c1
InChIKey: IYQFSHZADKHEHR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1198.3 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.49, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)Nc2cncnc2)CCCC1
InChIKey: CVGXQPGRQZPBKR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.27, ALogP 3.31, HBA 4, HBD 3, PSA 96.01, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BZBHIVDNNVDCQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 474.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.52, ALogP 1.51, HBA 5, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): CC(C)(O)c1ncc(-c2ccc3ncc(Cl)c(NCc4ccccc4)c3c2)cn1
InChIKey: FXLAULVFKVZCMI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.9, ALogP 5.18, HBA 5, HBD 2, PSA 70.93, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1Cl
InChIKey: FBZGAXSFRSXNMP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.71, ALogP 2.7, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CO[C@@H]1[C@H](NC=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: LRYDGAFRLCRUDD-FYTWVXJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.52, ALogP 3.88, HBA 6, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ABWCZVWLCRRWNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate incubated for 60 mins by Ampliflu red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.44, ALogP 1.72, HBA 10, HBD 2, PSA 132.61, QED 0.4
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCC(F)CC3)cc2OC)nc2[nH]ccc12
InChIKey: PMUOXSQEEBYJKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.45, ALogP 3.68, HBA 6, HBD 2, PSA 92.37, QED 0.64