lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](C)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LWNXAKRKGITUJQ-XSLCRYLDSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 414.67, ALogP 6.53, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC
InChIKey: YCQSXPGNRWLUMG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 467.54, ALogP 6.23, HBA 6, HBD 0, PSA 39.52, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(OCCCO)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: YGJHGQLETHWFCU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 14010 nM (pChEMBL 4.854000091552734)
Descriptors: MW 394.25, ALogP 4.46, HBA 4, HBD 2, PSA 71.69, QED 0.58
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PSGZJLOFBOICNP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 620.9, ALogP 9.12, HBA 4, HBD 2, PSA 80.14, QED 0.18
Compound (SMILES): CC1CC(SCc2ccc(Cl)cc2Cl)=NC(=O)N1
InChIKey: OEUFUYKABZISLG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 303.21, ALogP 4.13, HBA 2, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZWOQNYUCISBTBY-XUIWWLCJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 673.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)c(I)c2sccc21
InChIKey: AFZUCSRPSAGMFT-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.23, ALogP 4.1, HBA 3, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CCOCC1
InChIKey: HPMRAVHHRVIMFH-KDOFPFPSSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.32, ALogP 3.38, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cc1c[nH]c(C(=O)Nc2ccccc2-c2nc([C@H]3CCCN(S(C)(=O)=O)C3)cs2)n1
InChIKey: LDJCMJHVLMAWQZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.57, ALogP 3.23, HBA 6, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): CN(C)C(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: IODZETSTURVLQS-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.61, ALogP 2.87, HBA 6, HBD 2, PSA 89.62, QED 0.74
Compound (SMILES): CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChIKey: KVTQKSCFCBHQMN-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 600.6, ALogP 4.55, HBA 8, HBD 0, PSA 102.98, QED 0.24
Compound (SMILES): CSc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12
InChIKey: MPYJGNDQTUGNOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.65, ALogP 4.39, HBA 5, HBD 1, PSA 46.5, QED 0.66
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)[C@H]2CC[C@@H](C(F)(F)F)CC2)n1
InChIKey: VQDKNSUQYFPBCB-OKILXGFUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.38, ALogP 4.34, HBA 6, HBD 0, PSA 71.27, QED 0.68
Compound (SMILES): O=C(OCC(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: DRBPIQSNRPRBLF-NHAGDIPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.32, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/CN(C)Cc1coc2ccccc12.Cl
InChIKey: VJGOMEJRWVLHBK-BXTVWIJMSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 4.59, HBA 3, HBD 0, PSA 25.61, QED 0.67
Compound (SMILES): CC(C)CC(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: ZTLVQLMWISVHNO-XQNSMLJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.63, ALogP 4.69, HBA 4, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): CCc1cccc(C)c1CNC1=C2NC(C)=C(C)N2CC(C(N)=O)=C1
InChIKey: LFCUFHFBXRONMU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.4, HBA 4, HBD 3, PSA 70.39, QED 0.77
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: XLCQNEBOQXQNGA-IYRWRCLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): Cc1cccc(C)c1CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JVJIOHIQRYSRFH-KOMBBWEZSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 863.04, ALogP 1.56, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cc1nc2ccc(Br)cc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: CMGZEJNPMZYCRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.47, ALogP 3.43, HBA 7, HBD 3, PSA 139.26, QED 0.41
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2cnccc2c1
InChIKey: JOJUFPLJZUMDOH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.39, ALogP 4.25, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(F)cccc32)cc1
InChIKey: PMBOZYNUDMFIIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.43, ALogP 1.12, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIKey: YZEHQPBQVRGHKU-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.36, ALogP 2.27, HBA 5, HBD 0, PSA 80.23, QED 0.77
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: LTKMEFKGHWVDLJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): N[C@@H](CO)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: WWSXTSFFSSZGDH-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.56, ALogP 0.52, HBA 8, HBD 5, PSA 156.43, QED 0.4
Compound (SMILES): c1ccc2c(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)nc2c1
InChIKey: ZVDCEUVMYWFFPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.49, ALogP 5.39, HBA 5, HBD 4, PSA 94.31, QED 0.29
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCn6c(CCC(=O)O)nc7ccccc76)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZJCUIXKGNCPNJO-RLDKCLBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 714.99, ALogP 9.33, HBA 7, HBD 1, PSA 107.72, QED 0.21
Compound (SMILES): COc1cccc(/C=C2\Oc3c(CN(C)C)c(O)cc(C)c3C2=O)c1
InChIKey: PSGSGLGAGBSKLL-YVLHZVERSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.39, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(O)cc1O)C2
InChIKey: HEFOYLWOETWJKV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 306.34, ALogP 1.38, HBA 5, HBD 3, PSA 103.86, QED 0.73
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4cc(C)ccn34)cs2)c1
InChIKey: DVFMVZSPYIULMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.44, ALogP 4.52, HBA 6, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)cc12
InChIKey: IJCIUYHKCPCMCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLTODVUQFTWMQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.91, ALogP 1.75, HBA 5, HBD 2, PSA 95.74, QED 0.79
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccccc4)cc3)c(N)c2c1C
InChIKey: HPKJBFJEFUMCOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)nc2onc(-c3ccccc3)c2c1=O
InChIKey: SSCRINYPNCWOPT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.46, ALogP 3.85, HBA 6, HBD 0, PSA 64.16, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: MNJJJSPCPPOGKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 541.66, ALogP 5.06, HBA 7, HBD 4, PSA 120.93, QED 0.2
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C#N)c4)c3)nc2n(CCC)c1=O
InChIKey: FHLXWINWSHYMAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.5, ALogP 2.49, HBA 8, HBD 1, PSA 114.29, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-QHCPKHFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: MOGJDMGFFLJPOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19.54 nM (pChEMBL 7.710000038146973)
Descriptors: MW 451.49, ALogP 4.47, HBA 7, HBD 1, PSA 91.04, QED 0.43
Compound (SMILES): CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: NJYNFOKJIPSYGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 529.49, ALogP 3.96, HBA 9, HBD 1, PSA 130.29, QED 0.36
Compound (SMILES): C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: SKHOHAHLSXSETC-LBPRGKRZSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.26, ALogP 3.12, HBA 3, HBD 2, PSA 63.93, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(CN2CC(C)(C)OCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: FUYCYUFNABDHQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C\Cc1cc(O)ccc1O)C(=O)O
InChIKey: HVLZHPCKWVKAQH-WDBVYENDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.45, ALogP 5.12, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: OPGFKENNFHVHEU-CALJPSDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCN(C)C)C(=O)C12C
InChIKey: MVPMNWPUCQNSDZ-RVDMUPIBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 1.72, HBA 8, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: HZWYKHSQMCYSCL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.34, ALogP 4.47, HBA 8, HBD 1, PSA 89.2, QED 0.53
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: VCXWHCLRELGBKM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.6, ALogP 2.34, HBA 9, HBD 5, PSA 188.31, QED 0.18
Compound (SMILES): CCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: IZRVPZUJHAHUIS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.46, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1
InChIKey: QSZIECXNQDNMNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.94, ALogP 4.13, HBA 7, HBD 2, PSA 115.28, QED 0.46
Compound (SMILES): Cc1cn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)nn1
InChIKey: NIRYQCLETDJFCI-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Cn1ccc(C2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)n1
InChIKey: QRQKMTDKGBTTRD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.22, ALogP 2.45, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): c1cc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DCOKRGDBOMKVGP-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.52, ALogP 3.51, HBA 5, HBD 2, PSA 62.41, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HTPXUWBJUVMNEY-NBNIWHSLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1209.82
Compound (SMILES): CCCCCCCCCCCC(c1ccc(C(C)(C)C)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: QESZYKZLBGZZKX-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.67, ALogP 8.85, HBA 3, HBD 1, PSA 50.44, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZEMPUESVXFOOBX-IIBQGKRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1139.32
Compound (SMILES): CCCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VMAFVCOCDIQPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.44, ALogP 5.43, HBA 3, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RRDWZHLGSMFGLN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.73, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3cccc(F)c3)cc2)=NN1
InChIKey: TUKIXIRJCDPSNH-SNAWJCMRSA-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 assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.3, ALogP 2.8, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)NCC2
InChIKey: QZKKZCIZIUWXFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.38, ALogP 4.07, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc(CNCCn2c(-c3cccs3)cc3ccccc32)nc1
InChIKey: XESHALHZSKFLSE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.46, ALogP 4.55, HBA 4, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)/C=C\C(=O)Nc2cccc(C(N)=O)c2)CC1
InChIKey: BSVITRQUFSAGJN-FPLPWBNLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.45, ALogP 1.36, HBA 5, HBD 2, PSA 122.04, QED 0.74
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(O)ccc2O)c1
InChIKey: FSVIMSFCEIKLSS-FNORWQNLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): COc1ccc([C@]2(F)C[C@@H]2N)cc1
InChIKey: IFVJHRWUMHINNO-VHSXEESVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC(C)(CN)CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: YPWOVOYHSYFRRC-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.59, ALogP 3.85, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: RESZILDIQVNANF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 686.94, ALogP 7.39, HBA 8, HBD 2, PSA 121.06, QED 0.07
Compound (SMILES): COCCC(=O)N1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: MOHIUFVNDNFNJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 617.61, ALogP 2.98, HBA 10, HBD 2, PSA 161.88, QED 0.32
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: VDDAQULAKJCUMT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.37, ALogP 4.07, HBA 1, HBD 1, PSA 29.9, QED 0.32
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(F)cc1
InChIKey: UCIXDFNYZXVOPF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.29, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1
InChIKey: OCJYRPUHXRHHHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.55, ALogP 4.36, HBA 6, HBD 2, PSA 102.42, QED 0.35
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: ZNSPHKJFQDEABI-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.99, ALogP 5.09, HBA 7, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1
InChIKey: QLRUSLUPJUNHAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by flux assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 482.57, ALogP 4.06, HBA 7, HBD 2, PSA 123.75, QED 0.36
Compound (SMILES): BrCCCCc1nc(-c2ccc(Br)cc2)no1
InChIKey: SOOLPUSEIJHWJP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.05, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(Br)cc4)C(c4ccc(Cl)cc4)C3)o2)c1
InChIKey: HIYQGQYVZVLZPF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 575.85, ALogP 5.97, HBA 5, HBD 0, PSA 90.44, QED 0.3
Compound (SMILES): CC1Cc2c(sc(NC(=O)c3ccccc3O)c2C(N)=O)C(C)O1
InChIKey: PBKNYWOKAUKJJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 346.41, ALogP 2.83, HBA 5, HBD 3, PSA 101.65, QED 0.8
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(O)cc3)c12
InChIKey: MIUAEOAFMQTRDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.25, ALogP 1.78, HBA 5, HBD 3, PSA 111.61, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CC[C@H](O)C3)c12
InChIKey: QQFXLXJVJVOVEK-ZETCQYMHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 244.26, ALogP -0.02, HBA 6, HBD 3, PSA 114.85, QED 0.65
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4c(C)c(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIKey: AOCLQYZZOQLZGW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 3423 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.62, ALogP 4.61, HBA 7, HBD 0, PSA 80.98, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCC4CCN(C(C)=O)CC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QWJWAFZBSBJJKI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 611.67, ALogP 5.06, HBA 8, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CC(=O)N1CCC(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: KBMRQCQCDYQDIH-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 448.53, ALogP 2.09, HBA 8, HBD 2, PSA 117.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: OWXQVFOVTFJPJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 510.59, ALogP 7.79, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): CON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: MIJBCTJKRMUSHY-JSGCOSHPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.41, ALogP 2.62, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1S(=O)(=O)C=C2
InChIKey: GRYYSBBYPRNWEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 593.73, ALogP 4.43, HBA 10, HBD 2, PSA 151.14, QED 0.38
Compound (SMILES): Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl
InChIKey: ULHDGVWUXSAKRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 351.18, ALogP 5.83, HBA 0, HBD 2, PSA 31.58, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: OGDYECJROKYFGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 8702 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NLTKRFJIWZFZTF-QLPMLMMXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2154.67
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CC[N+]1(C)CCCC21.[I-]
InChIKey: VNPNCSVTUKMVBP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccc(Br)cc5)noc4C)nn3)nn2)C1c1c(-c2ccc(Br)cc2)noc1C
InChIKey: CGEFSAWBLMCMJR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1198.92
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: ACTSSDXZHGGXMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.4, ALogP 2.76, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(C)c2)ncn1
InChIKey: RGRAHQLJPCEFAJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.39, ALogP 5.28, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccccc21
InChIKey: NUWBFDGORDYYNP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 275.26, ALogP 2.62, HBA 3, HBD 1, PSA 67, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCS(=O)(=O)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: OVJMFGKYWIGVBL-IINUCZPTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 680.12, ALogP 3.17, HBA 10, HBD 2, PSA 167.69, QED 0.28
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: CAOQXDWNQZWERF-FSJBWODESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)cn1
InChIKey: BRIQORBIYAEJQD-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 2.7, HBA 7, HBD 0, PSA 75.21, QED 0.72
Compound (SMILES): O=C(c1cnc(-c2cccc(Cl)c2Cl)s1)N1CCOCC1
InChIKey: OPRFFEKUXYODOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: YLWDYILBDNIYEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.37, ALogP 4.89, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1F
InChIKey: JBQWVEBRTACFRA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.64, ALogP 4.97, HBA 8, HBD 0, PSA 88.1, QED 0.43