lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)ccc1F
InChIKey: JBFBQCWEUCCFFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 10 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.71, ALogP 5.36, HBA 4, HBD 1, PSA 79.19, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(Cl)c(Cl)c2)=N\O)c2nonc12
InChIKey: WCOUINKDHZKJEO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.16, ALogP 3.88, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN(CO)CO)cs3)ccc21
InChIKey: AYRCWEGFICRDAR-UHFFFAOYSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.42, ALogP 2.18, HBA 7, HBD 3, PSA 98.82, QED 0.56
Compound (SMILES): CC(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: FFLMKLHRNAKIDD-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 245.37, ALogP 2, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CCN1CC2(CCN(CCc3ccc(F)cc3F)CC2)O[C@H](C)C1=O
InChIKey: VXCBGIQXMBAMIY-CQSZACIVSA-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 -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO
InChIKey: JQHWSNCUIISZEL-BFUOFWGJSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using SNAPtide as substrate preincubated with enzyme for 2 mins followed by substrate addition and measured for 0-5 mins by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.47, ALogP 3.3, HBA 5, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): O=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIKey: DWAZSYSEJWDRPE-UUROJUAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 736.63, ALogP 6.61, HBA 4, HBD 0, PSA 74.76, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: OONOAMLSSZODNO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 594.67, ALogP 4.92, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIKey: YORRHQVVRUIWKP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.56, ALogP 5.39, HBA 4, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccccc3)ccn2)ccn1
InChIKey: QJHVUWWRZDHUHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.51, ALogP 5.44, HBA 7, HBD 2, PSA 85.09, QED 0.41
Compound (SMILES): C[C@H](Oc1cc2cc(C#N)ccc2nc1N)c1cc(F)ccc1-n1cccn1
InChIKey: KZCNCZGTAOZNSB-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.39, ALogP 4.15, HBA 6, HBD 1, PSA 89.75, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UAMPBBFLQQDCHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2ccccc21
InChIKey: BBGSKVKKKYCPEB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.75, ALogP 4.2, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(CNc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: BFMMDAKMIUOPKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 461.93, ALogP 5.72, HBA 7, HBD 2, PSA 92.94, QED 0.34
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCC2CC2)ccc2c1CCO2
InChIKey: AJMUJJINXBRVEL-STEACBGWSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.35, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: VAYNJFRUHYTZOA-WOGFRFDGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1162.4
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5CC(=O)c4ccccc4)cc3F)c2cc1OC
InChIKey: BKNPJACPMWNJDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 196.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 671.66, ALogP 7.72, HBA 10, HBD 1, PSA 117.46, QED 0.15
Compound (SMILES): Clc1cnc(N[C@H]2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): CCCCCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: GSATWZKHHMXNGG-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 586.78, ALogP 5.54, HBA 6, HBD 4, PSA 131.14, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCCC2)cc1)c1c(O)cc(OCCCCN2CCCCC2)cc1O
InChIKey: XBDYTEFXMPXJIS-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 550.74, ALogP 6.28, HBA 7, HBD 2, PSA 82.47, QED 0.15
Compound (SMILES): CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21
InChIKey: UUKNKSZOSSEFRO-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 577.76, ALogP 3.96, HBA 11, HBD 1, PSA 93.2, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1
InChIKey: OUFMFINGKOBABM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 330.31, ALogP 4.43, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: XCQCRRGZNKPGOU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.5, ALogP 2.15, HBA 7, HBD 3, PSA 164.97, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cn1
InChIKey: SGSUSOTVCCKAJZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.78, ALogP 2.97, HBA 6, HBD 2, PSA 97.62, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IODXXDKABRNYGR-NGBPWGJFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1168.46
Compound (SMILES): CN1CCN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: ZXPDVXGQVNCQJM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.67, ALogP 3.83, HBA 8, HBD 0, PSA 58.39, QED 0.38
Compound (SMILES): CC(C)Oc1ccccc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: MWZHPPQRBJHFTB-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.29, ALogP 4.33, HBA 5, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): CN(C)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: BNQXXWUPRYVYDY-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 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.38, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.75
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NCBMGAJLEFPYNK-DATVRVMLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 978.12, ALogP -1.2, HBA 13, HBD 14, PSA 389.9, QED 0.02
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: FOWDUJNRROUCDB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.42, ALogP 4.21, HBA 6, HBD 0, PSA 83.08, QED 0.5
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: NQJDLURKQPSDCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 624.73, ALogP 4.52, HBA 11, HBD 2, PSA 146.04, QED 0.2
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIKey: DIYPGBZVFSBDIM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.56, ALogP 4.64, HBA 6, HBD 1, PSA 101.73, QED 0.58
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)CC1
InChIKey: CYMKTKKILJNYEU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.61, ALogP 4.57, HBA 7, HBD 3, PSA 118.72, QED 0.3
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)[C@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: IHSJODAUGPFFCM-FJYDYCOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.57, ALogP 3, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)C1
InChIKey: KTKHKHKTWMTSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 612.7, ALogP 2.17, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): Cc1cc(NC2CCc3cc(F)c(C(F)(F)F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: UBRSIQWVDZVUHK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.37, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(Br)c2)c(C)c1
InChIKey: JNIVKERGLIVGRB-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 543.48, ALogP 5.22, HBA 4, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3cccc(Cl)c3)nc2c1
InChIKey: OOQZMPRTANLIOC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 9979 nM (pChEMBL 5)
Descriptors: MW 273.68, ALogP 3.79, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FDBGAJCOUCCGFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 711.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 528.63, ALogP 3.03, HBA 5, HBD 2, PSA 95.74, QED 0.45
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NCc1ccc(Cl)cc1
InChIKey: YHORNQUPXWVMKT-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 457.96, ALogP 3.86, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)nc1
InChIKey: WGCAKTXIGRVECX-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Binding affinity to HSP27 (79 to 176 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by HSQC NMR analysis
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 234.19, ALogP 2.92, HBA 4, HBD 0, PSA 65.26, QED 0.6
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)C1
InChIKey: JAFCAUKMZRSPSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.44, ALogP 2.61, HBA 4, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): C#CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIKey: GUKIFWZBGXVGTH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.53, ALogP 2.46, HBA 6, HBD 1, PSA 99.49, QED 0.47
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: KAVYPTMSZFZTIL-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: HSHXDCVZWHOWCS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG tagged full length human HDAC1 expressed in HEK293T cells using acyl-H3K9 peptide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 120 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.62, ALogP 6.46, HBA 3, HBD 2, PSA 41.13, QED 0.25
Compound (SMILES): COc1ccc(Oc2c(Cl)ccc(CNC(=O)C3CN(S(N)(=O)=O)C3)c2Cl)cc1C(C)C
InChIKey: FOECKCYOBGEIRW-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.42, ALogP 3.67, HBA 5, HBD 2, PSA 110.96, QED 0.57
Compound (SMILES): Cn1ccc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)n1
InChIKey: KOOMDXSXMHFXMV-LDTOLXSISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: ISLPFBPCYWSSHO-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1060.27
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: LMQKTYSXDACDBA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 654.74, ALogP 6.04, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1n[nH]c3ccccc13)C(=O)N2
InChIKey: YCYAGMMAFHPTQQ-NBVRZTHBSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.47, ALogP 2.72, HBA 5, HBD 3, PSA 99.35, QED 0.55
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-SAABIXHNSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate by TR-FRET LANCE method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: PHCHYRYDRUKYSE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.25, ALogP 4.55, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): Cc1nc(CN2CCCCC2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIKey: VRQXLHIGYQNRMJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.51, ALogP 2.66, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)N1
InChIKey: NQANKUJRJAGAPT-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 319.21, ALogP 2.55, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cn1nc(CN2CCCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: SSSRNHWPMBAGIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 312.46, ALogP 3.77, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: RZFWQGKFZPGTHV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.64, ALogP 4.99, HBA 10, HBD 2, PSA 118.99, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LJFRRMYKCDZQBE-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1126.29
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2ccccc2)c1
InChIKey: HMRWYWBGKLAOAI-YYSPBGNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 552.07, ALogP 5.96, HBA 4, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]cnc6c5)c4c3)cc2)CC1
InChIKey: PJMIBPPNVCETDA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(O)cc3C2=O)cc(OC)c1OC
InChIKey: RTUJZMKXMYMQCK-AWNIVKPZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 326.35, ALogP 3.24, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1
InChIKey: WFSQFDUHZLJFOA-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 352.83, ALogP 3.31, HBA 5, HBD 3, PSA 89.42, QED 0.67
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccccc2)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UQOMKRKXSFTTPC-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.39, ALogP 3.83, HBA 5, HBD 2, PSA 90.94, QED 0.66
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIKey: AUZZVMNHOHTFSO-CLQRSTEHSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.62, ALogP 4.49, HBA 8, HBD 2, PSA 106.92, QED 0.32
Compound (SMILES): COc1ccccc1CNC(=O)CCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: DWDYUGFQDNTNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.55, ALogP 3.31, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: CEODGYUMMDOZBN-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 564.69, ALogP 5.15, HBA 9, HBD 1, PSA 116.34, QED 0.31
Compound (SMILES): Nc1ncc(-c2cc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)nc(N3CCOCC3)n2)cn1
InChIKey: XNUAXOLRMDFFMZ-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.48, ALogP 0.6, HBA 11, HBD 3, PSA 151.85, QED 0.51
Compound (SMILES): CCNC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: XKNKSNCIEABVEL-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.53, ALogP 4.06, HBA 6, HBD 2, PSA 87.97, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: JFIGJVPPVXCCFS-RTCSFYESSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 703.63, ALogP -5.3, HBA 11, HBD 10, PSA 327.04, QED 0.11
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1OC
InChIKey: VTURXSGSWBEJIN-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.46, HBA 5, HBD 1, PSA 77.77, QED 0.56
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1nnc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: APQDFHTZGPEMKJ-GAJHUEQPSA-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 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.54, ALogP 3.26, HBA 5, HBD 3, PSA 109, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(c1)c(=O)n(CCc1ccccc1)c1n[nH]c(=S)n21
InChIKey: DSIFZPYEFYGDGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.46, ALogP 3.02, HBA 6, HBD 1, PSA 58.33, QED 0.56
Compound (SMILES): COCc1cn(CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)C2CCCCC2)nn1
InChIKey: ZOKSBQKEZDOZHE-GIWKVKTRSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 807.99, ALogP 2.46, HBA 15, HBD 3, PSA 208.65, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNCC3)C2)[C@@H](O)[C@H]1O
InChIKey: YWFSUVOUEYQNOY-LSCFUAHRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.46, ALogP -0.9, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cc2ccccc2s1
InChIKey: DMMBBGNLPMCJLO-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 548.69, ALogP 7.88, HBA 5, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CCCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: YRJOMPPLYXPYRB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.52, ALogP 3.02, HBA 8, HBD 2, PSA 114.24, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1)OCC
InChIKey: VVFGHJSVCIICMO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.53, ALogP 6.88, HBA 8, HBD 1, PSA 82.57, QED 0.25
Compound (SMILES): Cc1cc(OCCN)cc(C)c1Cc1ccc(N)cc1
InChIKey: OGAAIXJYFARWPV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 270.38, ALogP 2.81, HBA 3, HBD 2, PSA 61.27, QED 0.82
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccncc2F)CC1
InChIKey: USFIRLUHZJDBHV-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.52, ALogP 2.34, HBA 7, HBD 0, PSA 83.47, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)c3sc(-c4ccccc4)nc3C)[nH]c(=O)c2C#N)cc1OC
InChIKey: QIGTZJZYCIYETC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 4.73, HBA 9, HBD 1, PSA 117.96, QED 0.21
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1)c1cc(F)ccc1F
InChIKey: YWAOBYAAHVVPGD-CYBMUJFWSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.46, ALogP 3.21, HBA 6, HBD 2, PSA 77.8, QED 0.62
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3c(F)cccc3c2=O)cc1
InChIKey: QIXCVVSWMRNBGV-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: PJTXYYAQKVCGOB-YYADALCUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 824.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 497.55, ALogP 2.73, HBA 8, HBD 2, PSA 148.9, QED 0.23
Compound (SMILES): Cc1oc(=O)n(C(=O)NCCCCc2ccccc2)c1-c1ccccc1
InChIKey: FQJWXYMMHTUCKS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.42, ALogP 4, HBA 4, HBD 1, PSA 64.24, QED 0.68
Compound (SMILES): CN1CCN(c2nc3ncc(Br)cc3n3cnnc23)CC1
InChIKey: AAGGRTPMBWISNV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.21, ALogP 1.19, HBA 7, HBD 0, PSA 62.45, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: BRFGJROSYKQLMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 640.74, ALogP 2.33, HBA 12, HBD 3, PSA 159.44, QED 0.13
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccccc1Cl
InChIKey: BQNKOSUUCJKPPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.88, ALogP 3.68, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C1=O
InChIKey: YVHWYCKBKQBQLH-PWDPXLITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1110.33
Compound (SMILES): O=C1c2ccccc2/C=C\c2ccccc2N1CCCN1CCOCC1
InChIKey: FWCSMQRGFXNYQC-KHPPLWFESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.54, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCCC2C(=O)O)cc1
InChIKey: DNMFPIOJKDEAOY-JYRVWZFOSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.65, ALogP 5.91, HBA 7, HBD 1, PSA 86.69, QED 0.28
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1CCC1
InChIKey: BGFWJHJXRNZTFT-NSHDSACASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 450.96, ALogP 4.07, HBA 6, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): Cn1cc(Nc2nn3c(C(F)(F)c4ccc5ncccc5c4)nnc3s2)cn1
InChIKey: CGHUVPKHBMTXHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.4, ALogP 3.35, HBA 9, HBD 1, PSA 85.82, QED 0.5
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: BDHSZYAVPQKKIY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 342.38, ALogP 2.8, HBA 4, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: LYMTVASYYCLIRY-SLEUVZQESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.23
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)N3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: WHFQNYFSMHRFHY-NRFANRHFSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.01, ALogP 4.19, HBA 3, HBD 0, PSA 47.1, QED 0.67
Compound (SMILES): CNC(=O)CN(Cc1ccc(OC)cc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: AHHCKRNAMPGQBA-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 1.64, HBA 6, HBD 2, PSA 116.86, QED 0.58
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNCCCC(=O)O)c2ccccc12
InChIKey: YLVUQHCTKFYKAB-MXVIHJGJSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.59, ALogP 6.09, HBA 3, HBD 2, PSA 58.56, QED 0.52