lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
InChIKey: CEKXSPAJFQYLDC-FSWBTJKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 895.01, ALogP 3.39, HBA 13, HBD 7, PSA 235.64, QED 0.11
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQBRASLBYJYZLM-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 466.56, ALogP 4.36, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: JSQUVSOHRBZSNW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 2.26, HBA 7, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc4ccoc4c3)c(CC(=O)O)n2C1
InChIKey: IGCDNRCKJRMTAZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.46, ALogP 5.78, HBA 3, HBD 1, PSA 55.37, QED 0.48
Compound (SMILES): c1cc2cc(OCCN3CCCC3)ccc2[nH]1
InChIKey: FDOWEILQVKNEMH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 234000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 230.31, ALogP 2.64, HBA 2, HBD 1, PSA 28.26, QED 0.87
Compound (SMILES): O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: JQPWHLNLPBVDKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.29, ALogP 5.4, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O)C(=O)O
InChIKey: IZKRJHPEUVQWDO-RNHNHXFSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 626.66, ALogP 2.08, HBA 7, HBD 6, PSA 219.51, QED 0.12
Compound (SMILES): Cn1cc(C2=C(c3cc(Cl)ccc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: GZUAIZQHFUIUKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCc1cn(CCCC/C=C\CCCCCCC(=O)[O-])nn1.[Na+]
InChIKey: PBXCFFAXVLCNEY-YJOCEBFMSA-M
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 17755 nM (pChEMBL 4.75)
Descriptors: MW 349.52, ALogP 5.16, HBA 4, HBD 1, PSA 68.01, QED 0.33
Compound (SMILES): O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIKey: JZCUVYNOSDWORZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Thumb site 1 P495A mutant
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.26, ALogP 3.81, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cn1nc(C(=O)NC2CC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: DXZFQTAPRSQZBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.42, ALogP 2.61, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: VRZQAXBLQMWLAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.45, ALogP 3.97, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: KPUBBCGAMBGWSV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.48, ALogP 3.65, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 7413 nM (pChEMBL 5.130000114440918)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCOCC4)cc3)nc1-2
InChIKey: GPJNTQGFTWMDLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.54, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2
InChIKey: LYRJEVGXXUHVHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 474.61, ALogP 2.56, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2nnc(-c3ccccc3N)o2)cc1
InChIKey: SAGRMOOWMWXDDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 351.41, ALogP 3.42, HBA 6, HBD 2, PSA 97.28, QED 0.66
Compound (SMILES): CCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VMZJLCOUDXEVIH-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.6, ALogP 4.37, HBA 8, HBD 2, PSA 128.95, QED 0.42
Compound (SMILES): CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NESRXFGQJARQNM-OWYFMNJBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 296.36, ALogP 1.38, HBA 5, HBD 1, PSA 71.59, QED 0.63
Compound (SMILES): C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@@H]4C[C@H](O)[C@]3(C2)[C@@H]1O
InChIKey: SMJRKTGCQAVGTN-PHBLJLLGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by spectrophotometry
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 320.47, ALogP 2.89, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): C[C@]1(CO)CCC[C@]2(C)[C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13
InChIKey: BDWKHKXSYDEDRO-PVACTHOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by spectrophotometry
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 320.47, ALogP 3.13, HBA 3, HBD 2, PSA 52.99, QED 0.73
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1O
InChIKey: PVLCYETZWWPUKN-ZHACJKMWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.59, ALogP 3.42, HBA 9, HBD 4, PSA 160.18, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)OCCO
InChIKey: DAYJDLKGFSGOQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 558.64, ALogP 3.1, HBA 11, HBD 2, PSA 130.76, QED 0.33
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIKey: IJEHYEVNWOYGMS-WGUBEYSISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.95, ALogP 5.78, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)O)C(C)C
InChIKey: SWWIYFCSVNBILX-NTMALXAHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 10712 nM (pChEMBL 4.96999979019165)
Descriptors: MW 381.6, ALogP 6.35, HBA 2, HBD 1, PSA 57.61, QED 0.22
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1
InChIKey: HLHOHTNONYACFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 604.68, ALogP 4.24, HBA 10, HBD 2, PSA 143.29, QED 0.29
Compound (SMILES): CCCCCCNC(=O)NCCC/C=C\CCCCCCC(=O)O
InChIKey: CQPDPYBIHJYCBO-CLFYSBASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.51, ALogP 4.63, HBA 2, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CCNC(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: OUFBVXMGWWCVFO-CLFYSBASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.51, ALogP 4.63, HBA 2, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: NQNFBVOZVJAWSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.53
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: JIGZBLWURVFVNC-MPYFAWNJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT1 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 606.67, ALogP 3.53, HBA 11, HBD 0, PSA 105.23, QED 0.33
Compound (SMILES): CCCCCNC(=O)NOCCC/C=C\CCCCCCC(=O)O
InChIKey: QHNVLXQJNGLGOO-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 342.48, ALogP 4.17, HBA 3, HBD 3, PSA 87.66, QED 0.22
Compound (SMILES): CCCCCCC(=O)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: QCBRCTHDMJHJJU-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.52, ALogP 5.22, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2CCCCC2)o1
InChIKey: DAWXVAIHGJMRRA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.34, ALogP 2.38, HBA 5, HBD 2, PSA 94.04, QED 0.84
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1-c1nc2ccccc2s1
InChIKey: RYSHOMPWPYMHCD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.52, ALogP 6.15, HBA 5, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cncs2)cc1
InChIKey: JKYJCEPQVIPCBQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.61, ALogP 5.95, HBA 7, HBD 1, PSA 71.95, QED 0.36
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: GUHUHCDILUWHDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.84, ALogP 1.39, HBA 6, HBD 3, PSA 117.08, QED 0.68
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: ICKAEBJBMGMPQE-XIFFEERXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human lymphocytes assessed as inhibition of ATP-induced Ba2+ influx
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 707.88, ALogP 5.6, HBA 9, HBD 0, PSA 113.01, QED 0.16
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(F)cc2)c1-c1nc2ccccc2s1
InChIKey: IAWAKDHWNDQPDV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 5.27, HBA 5, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)n1
InChIKey: KZNAGRFDTKAKQQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.61, ALogP 5.63, HBA 7, HBD 1, PSA 76.88, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: IRBKAXRPDKBQAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.9, ALogP 4.53, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCC(C)(C)C3)c2)n[nH]1
InChIKey: GRDWZXDXIAWERW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.9, ALogP 4.1, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1Cl
InChIKey: IRWVYRJFBSNSJB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435, ALogP 6.1, HBA 5, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1-c1nc2ccccc2s1
InChIKey: SFIJIHRGISVTNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.96, ALogP 5.93, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cnc21
InChIKey: VLGDLIWLCCCNRT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.56, ALogP 4.05, HBA 8, HBD 1, PSA 84.42, QED 0.51
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)c1-c1nc2ccccc2s1
InChIKey: RDNCCXHSIJUBKB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 435, ALogP 6.1, HBA 5, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)ccc21
InChIKey: VZBTZXQDVRJHLP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.58, ALogP 4.65, HBA 7, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: KUNDZSRQVZNOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.85, ALogP 5.5, HBA 6, HBD 1, PSA 85.59, QED 0.37
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2F)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: NMWQGSJOLWAPEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 343.27, ALogP 2.62, HBA 7, HBD 2, PSA 137.18, QED 0.55
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccccc4)c(=O)c3c1O)CC2
InChIKey: UXLURNOJZSWULC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.53, ALogP 4.07, HBA 10, HBD 4, PSA 159.18, QED 0.24
Compound (SMILES): CCOC(=O)Cn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIKey: LHUGUMBCNKPONY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 572.53, ALogP 2.64, HBA 12, HBD 4, PSA 185.48, QED 0.23
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)nc2n(CCCOC)c1=O
InChIKey: WRAWDTFXMWUPML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 469.54, ALogP 2.05, HBA 8, HBD 2, PSA 120.24, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: UKKHUVHUTYWSMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.52, ALogP 2.63, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(Cl)c2)c1-c1nc2ccccc2s1
InChIKey: QBASQTILKRUKTN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.97, ALogP 5.79, HBA 5, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CS(=O)(=O)CS(=O)(=O)Nc1sccc1-c1nc2ccccc2s1
InChIKey: XXVIUBNAKXVDHB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.52, ALogP 2.77, HBA 7, HBD 1, PSA 93.2, QED 0.73
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ccnc12
InChIKey: FIYJRDXUBRXNNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.42, ALogP 5.24, HBA 6, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(C(=N)N)c(=O)c3c1O)CC2
InChIKey: WAZNUZQJDGMWMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 528.48, ALogP 1.82, HBA 11, HBD 6, PSA 209.05, QED 0.14
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(CC(=O)O)c(=O)c3c1O)CC2
InChIKey: MURQBPHRFKKIGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 544.47, ALogP 2.16, HBA 11, HBD 5, PSA 196.48, QED 0.22
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKVYMVYDFPHFKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 493.52, ALogP 2.33, HBA 9, HBD 3, PSA 140.47, QED 0.23
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)c1-c1nc2ccccc2s1
InChIKey: CGXSGJKIVRQUOE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.58, ALogP 6.29, HBA 5, HBD 1, PSA 59.06, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3scc(C)c3-c3nc4ccccc4s3)cc2)cc1
InChIKey: FCHMRLWDKJHUGB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.65, ALogP 6.81, HBA 6, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): O=S(=O)(NC1=C(c2nc3ccccc3s2)C2CCCCC2S1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZXHXNGSNVLYTOG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.15, ALogP 7.57, HBA 5, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1F
InChIKey: DUPMXUMDYLOVNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1F
InChIKey: XJTRTDJJYIWVNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(C(=O)O)c1O)CC2
InChIKey: JMWQPEKSAHEQEM-RRDBNTQTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 625.55, ALogP 4.42, HBA 12, HBD 6, PSA 229.12, QED 0.09
Compound (SMILES): O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIKey: HGCBZJDOYPMNEY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.81, ALogP 3.85, HBA 4, HBD 2, PSA 71.33, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)Nc3scc(C)c3-c3nc4ccccc4s3)c2)cc1
InChIKey: RPIQTMRFJJMONK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.65, ALogP 6.81, HBA 6, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)c1-c1nc2ccccc2s1
InChIKey: MYUKSUFIXUZEBS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.07, ALogP 7.45, HBA 5, HBD 1, PSA 59.06, QED 0.27
Compound (SMILES): C=C1C2(C(=O)NNc3ccccc3)CCC(C2)C1(C)C
InChIKey: GCKSTEXGIZYKMX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.38, ALogP 3.51, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RVOYQBIXAYOAAG-YQPYXBGMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1285.56
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-YABIMEHVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(OC(F)(F)F)cc1
InChIKey: FZLHTLQECIZBNL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 456.49, ALogP 5.72, HBA 6, HBD 1, PSA 68.29, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3cccs3)cc2)cc1
InChIKey: MLMHMIQLMFUEPG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.45, ALogP 4.22, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2c(Cl)cccc2Cl)c1Cl
InChIKey: TZTMDILIBJJPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.06, ALogP 5, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): CCOc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: XXHZUORXKGMGAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.41, ALogP 3.6, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIKey: ODQGWSGUWHYYIZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.55, ALogP 4.78, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: HIEBUDJHJYAXFV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1csc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1nc2ccccc2s1
InChIKey: HXBDYMFWBQBUOG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.68, ALogP 7.96, HBA 7, HBD 0, PSA 84.41, QED 0.17
Compound (SMILES): Cc1csc(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1-c1nc2ccccc2s1
InChIKey: JKHHSIHYNQWTLH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.67, ALogP 6.2, HBA 7, HBD 0, PSA 84.41, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FWFGUQBBFCETAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.99, ALogP 4.77, HBA 7, HBD 3, PSA 112.89, QED 0.29
Compound (SMILES): c1ccc(Oc2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: MVRJFCQZNCIBPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.46, ALogP 4.99, HBA 4, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1
InChIKey: GIWDZOFKUWCBCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.7, ALogP 2.55, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCCNCCCO)ccc1Cl
InChIKey: LHQVVDIEPGMAMY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.01, ALogP 4.03, HBA 4, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): CN(C)C[C@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: XNANHPIYZJMJSP-GYVBGXKYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.98, ALogP 3.75, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccccc1N
InChIKey: VEQAODWCBATLTK-REWPJTCUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 582.71, ALogP 0.57, HBA 8, HBD 10, PSA 256.36, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCCC(=O)Nc2ccccc2N)cc1
InChIKey: ISMCUYLBTNJMCR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.41, ALogP 1.45, HBA 4, HBD 4, PSA 113.32, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HIGOLWVHKIKKPZ-MCEBTLFFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 670.81, ALogP 3.02, HBA 7, HBD 6, PSA 196.95, QED 0.09
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(O)c(O)c3C2=O)ccc1F
InChIKey: SNZJPXSPXXYSJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.27, ALogP 2.34, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: WHPAFCNOHAJCPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 338.15, ALogP 3.2, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(NCC2CCNCC2)c1Cl
InChIKey: ULQNKQVYRQIHGV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 417, ALogP 4.09, HBA 4, HBD 3, PSA 66.05, QED 0.65
Compound (SMILES): NC1CCN(c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl)CC1
InChIKey: DCWLWVQKMUBEHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 402.97, ALogP 3.61, HBA 4, HBD 2, PSA 71.25, QED 0.81
Compound (SMILES): Clc1cccc(OC(c2ccncc2)C2CCNCC2)c1Cl
InChIKey: MGXQLLRKRSAUPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: XNJGRGUYRZTSMC-CIEVZJJWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 741.76, ALogP -1.78, HBA 10, HBD 9, PSA 298.44, QED 0.13
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: MJAOWQUYFUDQEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)ccc(F)c1Cl
InChIKey: UBRJBFPKZQHPLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.68, ALogP 2.83, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@@H](C(=O)O)C3)ccc12
InChIKey: HWPQKJVPHYACTA-FBAAUGBDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.02, ALogP 5.14, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HKBZWCBLPWFHTQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.04, ALogP 7.15, HBA 5, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F
InChIKey: FJHQYYMVIUHRDC-FIXSFTCYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 614.66, ALogP 2.72, HBA 7, HBD 3, PSA 143.14, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)c1nccs1)C(=O)c1nccs1
InChIKey: VGITXZVHGCSOCS-FIXSFTCYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition
Measurement: Ki = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 627.79, ALogP 4.41, HBA 10, HBD 3, PSA 156.45, QED 0.2
Compound (SMILES): C[C@@]1(c2cccc(F)c2)NC(NCc2cccc(F)c2)=N[C@@H]1c1cccc(F)c1
InChIKey: BLUVEYDCCDEOLJ-GGAORHGYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.43, ALogP 4.81, HBA 3, HBD 2, PSA 36.42, QED 0.67
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ZUMBEDFBBFUPEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.47, ALogP 3.28, HBA 6, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2Cl)cc1
InChIKey: HGAIPXFJPBUUBY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 513.07, ALogP 7.15, HBA 6, HBD 1, PSA 68.29, QED 0.26
Compound (SMILES): COC(=O)NC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YCSZGJZRZLJURR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.39, HBA 6, HBD 1, PSA 103.59, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)CSC1=NNC(c2ccccc2)S1
InChIKey: YWARPKICJUGFKM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.44, ALogP 3.64, HBA 5, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-CYZRSLADSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1
InChIKey: RRFSGQALCWYVME-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.89, ALogP 3.38, HBA 6, HBD 3, PSA 101.28, QED 0.58
Compound (SMILES): Cc1ccc2c(NC(=O)C[C@H](C)c3ccccc3)c(Cl)ccc2n1
InChIKey: XIPYHTSEWHVJKV-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 338.84, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl
InChIKey: DRKZJUOFSWGWDD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.38, ALogP 4.62, HBA 4, HBD 0, PSA 54.22, QED 0.32
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
InChIKey: QGLSNIDQEFSQHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C
InChIKey: REPJKBLVQPPXEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 277.33, ALogP 3.16, HBA 4, HBD 2, PSA 58.53, QED 0.59