lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nccs3)CC2)C1
InChIKey: CRGQGIVWTBXCIV-ZWKOTPCHSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 377.94, ALogP 3.44, HBA 5, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: JCVPTKQTWLZBHT-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 667.77, ALogP 3.51, HBA 11, HBD 3, PSA 140.57, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)C[C@H](C)O1
InChIKey: HHPAGJKKGBMNRZ-CALCHBBNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.55, ALogP 5.73, HBA 6, HBD 2, PSA 78.96, QED 0.32
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(F)cn3)CC2)s1
InChIKey: ILALHCFKXCMTQP-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 32.34 nM (pChEMBL 7.489999771118164)
Descriptors: MW 358.44, ALogP 2.9, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)O
InChIKey: QZDSZZSDHUVXKU-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.35, ALogP 2.31, HBA 5, HBD 3, PSA 113.29, QED 0.7
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@@]5(C6CC6)CCNC(=O)O5)c4)c(=O)n3c2)C1
InChIKey: UFYSXVVCYZMHCI-QLXKLKPCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.56, ALogP 4.47, HBA 7, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1ccc(NCCCn2ccnc2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: BMSSFIYDSGDPSN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.53, ALogP 5.02, HBA 6, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): O=C(CCCCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: YYTVHUNDYNUXIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 602.75, ALogP 6.81, HBA 8, HBD 3, PSA 108.33, QED 0.06
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ncsc2c1
InChIKey: CDZYJHRBAVIMAQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 296.31, ALogP 3.24, HBA 5, HBD 2, PSA 94.21, QED 0.76
Compound (SMILES): Cc1ccc(CC(CN)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: NKVZZINRWRCWIA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 384.53, ALogP 4.33, HBA 4, HBD 2, PSA 59.73, QED 0.51
Compound (SMILES): CC(C)COc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIKey: OVQODKWBAMSPAQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.34, ALogP 3.66, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2s1)C(=O)NC1CC1
InChIKey: JUDPYZUKDNJMLC-SDNWHVSQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 2.89, HBA 5, HBD 1, PSA 87.03, QED 0.76
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)O)C3)s2)c1
InChIKey: DWLZZGLZWGHKFR-PTUXOGIPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 532.71, ALogP 4.94, HBA 6, HBD 5, PSA 102.49, QED 0.25
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): O=C(NCCN1CCNCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: RLAROMMNQNOOBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 3.73, HBA 5, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: XZEXONCHEDFNRN-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 815.99, ALogP 5.26, HBA 11, HBD 4, PSA 195.68, QED 0.14
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccc(C#N)cc1CN3
InChIKey: NQMLUMKXNAWZQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.59, ALogP 3.32, HBA 9, HBD 2, PSA 103.4, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc[n+]([O-])c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: GZEZQZVDQCXBNU-VABKMULXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 528.42
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: RMRXXRGSWZMUHN-XAWYEFCRSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(N)(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: FVFSRIFTUAMOIR-KPKJPENVSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using uRAP1a as substrate in RPMI-8226 cells assessed as disruption of geranylgeranylation by measuring unmodified Rap1a incubated for 48 hrs by immunoblot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.33, ALogP 1.48, HBA 6, HBD 5, PSA 171.79, QED 0.3
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccccc1Br
InChIKey: BFNCPVMQUUMBHB-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 540.28, ALogP 4.28, HBA 4, HBD 1, PSA 87.03, QED 0.48
Compound (SMILES): COc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: BLDUJFCMKQLWKX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 377.4, ALogP 2.96, HBA 6, HBD 1, PSA 96.56, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)Oc2cc(O)ccc21
InChIKey: UXPLUBCJOXYHRI-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): O=C(NCCCN(CCCc1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: ODYDCGSIBBNEST-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.67, ALogP 6.67, HBA 3, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: JZBISQRYUUZSEV-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.58, ALogP 4.16, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC5(CC(O)C5)C4)ccc3c2O)cn1
InChIKey: GPZFJDBFBRHBAG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.44, ALogP 1.49, HBA 8, HBD 3, PSA 135.26, QED 0.58
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc4c(c3)CCCN4)CC2)s1
InChIKey: ULSIBXYDGDCUIR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): Cc1nc2sc3c(N4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: MPHZKSQSYNUGQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.83, ALogP 4.11, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCNCC1
InChIKey: LPBVBHBFWUMHMQ-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.95, ALogP 6.09, HBA 6, HBD 4, PSA 94.73, QED 0.08
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccc(F)cc3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: LYCOZNHPRBLXEJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.46, ALogP 3.86, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): CCN(CCCCCCC(=O)N(Cc1ccnc(NC)n1)CC1CCNCC1)C(=O)c1ccc(F)cc1
InChIKey: JQGFYSDMUVKWKP-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.67, ALogP 4.1, HBA 6, HBD 2, PSA 90.46, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: SMJKLALFWRGOAV-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.27, ALogP 0.92, HBA 5, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-PFSRLQKBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Z-Gly-Pro-7-amino-4-methylcoumarine as fluorogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): O=C(Cc1ccc(C2CC2)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: OKOBREVQPHXIFW-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.86, ALogP 2.9, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC)cc2)NC1=O
InChIKey: VRJGJJHXIJDUDK-IFQSKSCASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.86, ALogP 4.96, HBA 5, HBD 5, PSA 128.43, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: ZYRAGIUNEKRKPA-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.9, ALogP 3.64, HBA 7, HBD 2, PSA 114.69, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIKey: XLDMMEALGAAMIB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 505.77, ALogP 6.56, HBA 4, HBD 3, PSA 93.45, QED 0.13
Compound (SMILES): N#Cc1cccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: ZABRVRVZGMBPIS-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 321.3, ALogP 1.81, HBA 7, HBD 1, PSA 113.92, QED 0.76
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)C(=O)CCCCCCN(C(=O)c2ccc(F)cc2)C(C)C)n1
InChIKey: HYFNVNQTCQQQCY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 526.7, ALogP 4.49, HBA 6, HBD 2, PSA 90.46, QED 0.35
Compound (SMILES): Cc1ccc(CC(CNS(C)(=O)=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: ODFUNDXDTRMGSZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.62, ALogP 3.92, HBA 5, HBD 2, PSA 79.88, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)nc(O)c2C#N)cc1
InChIKey: YNZJVJKWDHQACX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 66075 nM (pChEMBL 4.179999828338623)
Descriptors: MW 534.42, ALogP 3.17, HBA 8, HBD 3, PSA 159.06, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2noc3c2C(=O)c2sccc2C3=O)cc1
InChIKey: JSZZWKMTTAVRDL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to N-terminal 6His-tagged recombinant human STAT3 (127 to 722 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 4242 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.41, ALogP 3.12, HBA 7, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](B(O)O)C(C)C)c1
InChIKey: JIZWBZRTDSNTPK-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.46
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(CC4CCN(S(C)(=O)=O)CC4)nc23)n1
InChIKey: MHHCVGRRSLMHIL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.5, ALogP 0.81, HBA 8, HBD 0, PSA 95.02, QED 0.64
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccccc1.N.N
InChIKey: YYWHYPNNRHKHIC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 446.27, ALogP 5.14, HBA 3, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cccnc2[nH]1
InChIKey: CPBKLDMQDYNQFU-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIKey: GTLFWDMXPJVDIB-OAHLLOKOSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 527.41, ALogP 5.36, HBA 7, HBD 1, PSA 96.47, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: ASIIUNMMVDKFSK-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 560.79, ALogP 5.29, HBA 8, HBD 2, PSA 65.13, QED 0.27
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)C(C)Oc2c(C)cccc2C)cc(B(O)O)c1)C1CCCCC1
InChIKey: ABDWFXLQTRQPHB-WBPHRXDCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.41
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CN4CCCC4)s3)c2)c1
InChIKey: XLMMYLASMVWNSO-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.63, ALogP 5.77, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): [O-]/[N+](=C\c1ccccc1OCCCN1CCCCC1)Cc1ccccc1
InChIKey: CJURHQOQYBDVLD-CLCOLTQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate based Ellman's method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.48, ALogP 4.07, HBA 3, HBD 0, PSA 38.54, QED 0.24
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)c(F)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: SMBLWLVCHQIYFW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 473.51, ALogP 5.29, HBA 3, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)O3
InChIKey: ODVJJEUIDBHHFB-MXVXFNSUSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 578.62, ALogP 7.34, HBA 8, HBD 4, PSA 125.68, QED 0.07
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(CC4CCCCN(C(=O)NC5CCCCC5)C4)nc23)n1
InChIKey: RFLHRXRDSNIJDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.6, ALogP 3.28, HBA 7, HBD 1, PSA 89.98, QED 0.64
Compound (SMILES): Cc1nc2oc3c(NCC4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: OUTWIISHNXEATO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Cc1cc2c(cc1C)[n+](Cc1ccccc1C)cn2C(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: FOHOJGNCMVCXDQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 417.58, ALogP 6.54, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: AQHVWZXYVCQRRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: UCMKKIDHLLIRFP-SBJFKYEJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 487.5, ALogP 0.5, HBA 7, HBD 3, PSA 149.86, QED 0.45
Compound (SMILES): COc1cccc(C#CC2(OCc3ccccc3)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIKey: PMSVNLJBHGPRHZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 476.6, ALogP 4.11, HBA 7, HBD 1, PSA 76.58, QED 0.52
Compound (SMILES): CC[C@]1(c2cccc(NC(=O)c3cc(C)nc(C4CC4)n3)c2)CCNC(=O)O1
InChIKey: PVCBVOSRDBMIPM-OAQYLSRUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.65, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O
InChIKey: QPJAYAFNNJNTEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.52, ALogP 3.49, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CCOCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/[N+](=O)[O-])cc1
InChIKey: YBJRLXUGPNAJSA-CQYWEGEGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction in LPS/ATP induced IL-1beta secretion
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.44, ALogP 4.54, HBA 6, HBD 0, PSA 80.06, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(Cl)cc2)N(c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIKey: VNIABXFLSKCNND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 579.47, ALogP 8.89, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: OUXBHOILAQLYID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccn4ccnc4c3)CC2)s1
InChIKey: QRUDZHCSEZNLFD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 25.88 nM (pChEMBL 7.590000152587891)
Descriptors: MW 379.49, ALogP 3.01, HBA 6, HBD 1, PSA 62.53, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FKGZWWJDTWRHMJ-GAZKUNDRSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 864.13, ALogP 3.75, HBA 13, HBD 7, PSA 213.7, QED 0.06
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(F)c(F)c3F)cn2)c1
InChIKey: RDMQSOFVIHFVQA-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.26, ALogP 2.36, HBA 6, HBD 1, PSA 90.13, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOC[C@H]3CO)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: BCVKAXPGYIFKBX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCCCC2)c2cccn2n1
InChIKey: UYFQPBUUBCABJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.53, ALogP 4.41, HBA 9, HBD 2, PSA 94.19, QED 0.45
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4ccncc4[nH]3)CC2)c2ccccc21
InChIKey: PMAHJLHFFBRAQQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 25.41 nM (pChEMBL 7.590000152587891)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 1, PSA 78.53, QED 0.66
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(c3ccc(C)cc3)C3CC3)c3ccccc32)cc1
InChIKey: KDFPJNQTMUOHFH-GMMLNUAGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.63, ALogP 4.43, HBA 5, HBD 3, PSA 83.04, QED 0.33
Compound (SMILES): COc1cc2ccc(C(=O)NCCCCc3ccc(O)c(O)c3)cc2cc1OC
InChIKey: NGZURBNENGSKAJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.45, ALogP 4.02, HBA 5, HBD 3, PSA 88.02, QED 0.4
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(c2ccc(C)cc2)C2CC2)c2ccccc21
InChIKey: MNHJSBFJISDYKR-ALLRNTDFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.6, ALogP 5.97, HBA 4, HBD 1, PSA 42.94, QED 0.36
Compound (SMILES): CCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: ULAPCXFVFJWVQP-DJRBGSQQSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 233.31, ALogP -1.02, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ZDGPCZOQFYEQAT-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 5.25, HBA 7, HBD 0, PSA 79.38, QED 0.24
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): CC(CCc1ccccc1)NCc1ccc(OCc2ccccc2)cc1
InChIKey: ZBYQEYJSPPQQGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.49, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCN(C)Cc3ccccc3)s2)cc1
InChIKey: XTFHBJAFHUMOFQ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.54, ALogP 4.68, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIKey: QFFCGHXRYTYHKP-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.42, ALogP 3.37, HBA 4, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): O=C1[C@H](c2ccccc2)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: XQVIXGDPAOWCHJ-DNQXCXABSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.52, ALogP 3.63, HBA 6, HBD 0, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nn(C)c2cc(-c3ccc(-n4cnc(NC(=O)[C@H]5CCN(C#N)C5)c4)cc3)ccc12
InChIKey: MEYYPLAULVPYIK-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of 6His-tagged human UCHL1 using Ub-Rh110Gly as fluorogenic substrate preincubated for 1 hr followed by substrate addition by plate reader analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 425.5, ALogP 3.48, HBA 7, HBD 1, PSA 91.77, QED 0.51
Compound (SMILES): Cc1nc(Cc2ccc(Cl)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: GWCIYNITUQHCKT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.75, ALogP 1.55, HBA 5, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3)cc(B(O)O)c1)C1CCCCC1
InChIKey: OENAFUSISDUPOV-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 542.79
Compound (SMILES): Cc1ccc(CC(CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)s1
InChIKey: HDRUKPNNMMHQHY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.52, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: OPZPVTOXVNHSNO-DVSHOQRISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 4955.5
Compound (SMILES): CN1C[C@@H]2C[C@H](C1=S)c1cccc(=O)n1C2
InChIKey: YIFPTQZZVQFHKM-IUCAKERBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B/NS3 protease expressed in HEK293 cells cotransfected with CFP-trrg-YFP incubated for 24 hrs by FRET assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 234.32, ALogP 1.22, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C)c1)NC(=O)C2=C(C)C
InChIKey: XXMJCPJGXOKDLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCC4)nc3n2)CC1
InChIKey: CNRJJBPOCHDQRC-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.59, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.47
Compound (SMILES): CCCCNc1nc2oc(C)c(C(=O)NNC(=O)c3cc4ccccc4oc3=O)c2c(=O)n1-c1ccccc1
InChIKey: KHKMOASTPGELOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using TMB as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by ELISA analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 527.54, ALogP 3.68, HBA 9, HBD 3, PSA 148.47, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
InChIKey: PRHMYMNVSIWQRI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 379.42, ALogP 1.38, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C(=O)N1
InChIKey: CIGMKYGNUVZASF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to MIF in human A549 cells assessed as inhibition constant
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 681.75, ALogP 5.48, HBA 9, HBD 4, PSA 174.45, QED 0.13
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3CNC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: VOVIHDAPWBQLNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.6, ALogP 2.63, HBA 10, HBD 3, PSA 133.84, QED 0.41
Compound (SMILES): O=C(COc1ccc(-c2ccc(F)cc2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PCMTVLZNQNOYTB-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.54, ALogP 5.26, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1ccccc1)C2
InChIKey: WALXZIHWGRZOIU-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.45, ALogP 3.24, HBA 5, HBD 0, PSA 42.54, QED 0.54
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@H]2C(=O)O
InChIKey: AEMCUCUGZLATNO-JUZLZRLVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.59, ALogP 4.22, HBA 7, HBD 1, PSA 116.2, QED 0.31
Compound (SMILES): c1coc(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1
InChIKey: YYLUJKCHWGIOPO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 418.5, ALogP 3.04, HBA 8, HBD 1, PSA 82.41, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)NC2(C)C
InChIKey: IKXPNHSEYWPMDT-BMFZPTHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51