lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cn1
InChIKey: MZMAGQVUPZQPLW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): COc1ccc([C@@H]2C/C(=N\c3ccc([N+](=O)[O-])cc3Cl)c3c(O)cc(O[C@H]4O[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O
InChIKey: WPYZOASLVZQTCB-HFWFNTOTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human Xanthine oxidase
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 751.09, ALogP 1.3, HBA 17, HBD 8, PSA 272.72, QED 0.12
Compound (SMILES): Cn1cc(-c2nccnc2OCC2CC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: WBNMEKPWJGUKCI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.57, ALogP 1.65, HBA 9, HBD 0, PSA 112.21, QED 0.51
Compound (SMILES): CO[C@H]1C[C@@H](N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)C1
InChIKey: NOYTWIQQXDBLBU-HDICACEKSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.52, ALogP 4.26, HBA 9, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): O=c1nc(NCC2CC2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: CNDNLTXISJPTOL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-MHXJNQAMSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): Cc1nc2oc3c(NC4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: YWLNAKXGJUMKPT-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.79, ALogP 4.4, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: QRUGBKQJDMRUHF-LHVBDCGNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 578.47, ALogP 3.76, HBA 9, HBD 4, PSA 143.48, QED 0.23
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2o1)C(=O)NC1CCCC1
InChIKey: SKDQUEYZGXGPTQ-DTQAZKPQSA-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 386.47, ALogP 3.2, HBA 5, HBD 1, PSA 100.17, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N(C)C)CC2)ncc1Cl
InChIKey: LHHVKIBLSJIVFI-WKILWMFISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 437.01, ALogP 4.64, HBA 6, HBD 1, PSA 75.19, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: PVHLZPMHDQSSSV-UHFFFAOYSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIKey: MSIINHRFNXEONI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Binding affinity to eEF2K (unknown origin) assessed as dissociation constant measured by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.5, ALogP 2.69, HBA 6, HBD 0, PSA 77.2, QED 0.65
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1Br)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: YYVGDNONDHVLFS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 638.41, ALogP 7.49, HBA 3, HBD 1, PSA 46.17, QED 0.12
Compound (SMILES): CCN(C)c1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: BSFJTNZVJVXDLV-AWEZNQCLSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 404.47, ALogP 3.41, HBA 6, HBD 1, PSA 90.57, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIKey: MDZVOTKSLHLPTM-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.31, ALogP 3.76, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cc1cccc(-n2cc(N(c3nc(C(N)=O)c(-c4ccc[nH]4)s3)C3CC3)cn2)c1
InChIKey: RSUDTIWGQWEICQ-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.5, ALogP 4.03, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-n3cnc(C(F)(F)F)c3)c2c1
InChIKey: XZYFCQIWZOWSBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.36, ALogP 4.53, HBA 5, HBD 2, PSA 67.76, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](C)N(C)C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: QCRAQWAGKGDKQG-DCUZESQSSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1839.13
Compound (SMILES): CCCN1CCC(Nc2nc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIKey: RWIWOWGXKHFTHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.55
Compound (SMILES): CNc1nccc(CN(C/C=C/CSC[C@@H](N)C(=O)O)C(=O)CCCCCCN(C(=O)c2ccc(F)cc2)C(C)C)n1
InChIKey: NPUTUSRJKJDQQN-ZPLOFBHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Ras homologue enriched in brain peptide probe 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 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 602.78, ALogP 4.19, HBA 8, HBD 3, PSA 141.75, QED 0.16
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: LHMPUXRYZHNWOO-SCUOOLIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 605.14, ALogP 7.57, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): COCCOc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: ZYUIMAKHRYJUCS-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 814.77, ALogP 9.1, HBA 10, HBD 1, PSA 130.17, QED 0.11
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)NC/C=C/S(C)(=O)=O)o1
InChIKey: NGDZTGFBJSHFCV-WUXMJOGZSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.41, ALogP 2.63, HBA 5, HBD 1, PSA 85.61, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1
InChIKey: YEHBDHJTKJFJCY-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.28, ALogP 4.01, HBA 2, HBD 1, PSA 53.29, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: JUFRMEWIDXZWSM-HCSVXLCASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 592.49, ALogP 4.15, HBA 9, HBD 4, PSA 143.48, QED 0.21
Compound (SMILES): CC[C@H]1C(C(=O)NCCCc2cn(CCCCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)nn2)CC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: CUQRMDDUYCBSCM-ZGCZVLMESA-J
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to sialyl LewisX mimetic 21a pretreated Blue-NHS-labelled E-selectin Lec-EGF/SCR1/SCR2 domain (unknown origin) measured after 20 mins by microscale thermophoresis
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1328.45
Compound (SMILES): O=C(O)c1cnn(-c2ncc(COc3ccccc3)cn2)c1
InChIKey: ASWCBJFWLRPDRL-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(N)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: PXISXNSIKRMWET-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.55, ALogP 3.91, HBA 5, HBD 1, PSA 64.27, QED 0.63
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C#N)c1
InChIKey: BINOQQXXFAYAEC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.48, ALogP 4.77, HBA 4, HBD 1, PSA 82.01, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(ccc3cc(C(=O)N/N=C/c4ccc5ncccc5c4)oc23)O1
InChIKey: ZRNQNYBKLHWALW-VULFUBBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV-2 main protease using fluorogenic substrate (DABCYL)-Lys-Thr- Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-(EDANS)-NH2 measured every 5 mins for 50 mins by plate reader assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 397.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)C(C)C)n[nH]1
InChIKey: YOKKFZVOXVJZEI-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.47, ALogP 2.54, HBA 5, HBD 2, PSA 101.15, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)cc(C)c2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: XNRLMLGEMQLRMX-QFIPXVFZSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 495.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PWSRBRIQVFAXGW-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.32, ALogP 3.4, HBA 11, HBD 3, PSA 140.57, QED 0.22
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 419.53, ALogP 6.03, HBA 4, HBD 1, PSA 41.3, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: NNOIHBBQZKWLOD-XDWAVFMPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.33, ALogP 3.39, HBA 10, HBD 3, PSA 131.34, QED 0.3
Compound (SMILES): Cc1cccc2c(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc(=O)[nH]c12
InChIKey: ORCSJLITRZJQRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his6-tagged EGFR (unknown origin) (641 to 1186 residues) expressed in baculovirus Sf9 cells incubated for 1 hr in presence of ATP and MgCl2 by DELFIA/Time-Resolved fluorometry analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.45, ALogP 5.36, HBA 3, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)no1
InChIKey: YWPQLGNHYUWNQJ-DHDCSXOGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.43, ALogP 4.44, HBA 4, HBD 4, PSA 112.05, QED 0.49
Compound (SMILES): CCOC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: PPBKVTTVRQECPJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.32, ALogP 4, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CN([C@@H](C(=O)NO)C1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WZJSIDSSGZFOCC-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.61, ALogP 4.42, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: MPYDHWGOMXNQOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.67, ALogP 4.58, HBA 8, HBD 1, PSA 86.54, QED 0.51
Compound (SMILES): O=C(CCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: GGCOINNWHZKKSA-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 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 574.7, ALogP 6.03, HBA 8, HBD 3, PSA 108.33, QED 0.08
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: UOIPOIKGAAAYDH-ZPXGPAEQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.44, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): NC1=NN=C(/N=C/c2ccc(Br)cc2)C1c1ccc(Cl)nn1
InChIKey: KOIGRXYDVUDIGO-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.63, ALogP 2.78, HBA 6, HBD 1, PSA 88.88, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2OC(F)F)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: BTDZCMUWAXUASI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.31, ALogP 5.52, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): CCOC(=O)CN1CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(c2ccccc2OC)OCC1=O
InChIKey: FIRSTSVYZSSSDG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 531.05, ALogP 4.63, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)c(C(=O)N1CCn3nc(C(F)(F)F)nc3C1)c(N)n2-c1c(C)ccc(O)c1C
InChIKey: COTPRLDBMSBJQX-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 485.47, ALogP 3.5, HBA 8, HBD 2, PSA 115.09, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIKey: RJSUDQKPYMOISR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin) by Hotspot assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.54, ALogP 3.89, HBA 8, HBD 2, PSA 114.42, QED 0.32
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIKey: LBUUIJNAUHKLAU-MPGHIAIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.45, ALogP 0.98, HBA 4, HBD 3, PSA 111.37, QED 0.63
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccc(/N=N\c4ccccc4)cc3C1N2C
InChIKey: GBTWPRMAVDNBQG-KARKAFJISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 497.64, ALogP 7.28, HBA 6, HBD 1, PSA 69.53, QED 0.26
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2cccc(F)c2)s1)Cc1ccc(F)cc1
InChIKey: XNFCRBQHQFIODK-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 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.52, ALogP 5.34, HBA 3, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIKey: HBAFGWPIUBGKGI-HNNXBMFYSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 361.45, ALogP 2.51, HBA 5, HBD 0, PSA 73.12, QED 0.84
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)on1
InChIKey: MOYXEJATPCXCOW-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.4, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@@H]1CN
InChIKey: JDGZRTHGAFEKRT-BHDXBOSCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: RSQTZOHFOYJHFU-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.01, ALogP 3.55, HBA 9, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(N)=O)c2c1
InChIKey: IIOZMTOUTXOKKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.32, ALogP 2.42, HBA 4, HBD 3, PSA 93.03, QED 0.67
Compound (SMILES): O=C(Cn1ncn2c(cc3sccc32)c1=O)Nc1cccnc1
InChIKey: GVTLLTKFTHQGAE-UHFFFAOYSA-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 reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.35, ALogP 1.74, HBA 7, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1
InChIKey: RMZLXHAPIKESKA-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.43, ALogP 3.32, HBA 4, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: BRPPVKWOIXXTBP-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 413.48, ALogP 2.23, HBA 8, HBD 3, PSA 120.7, QED 0.63
Compound (SMILES): Nc1ccc(/N=N/c2cccc(F)c2F)c(N)n1
InChIKey: KBEPGXDKUHLALK-ISLYRVAYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Binding affinity to C-terminal human REV-1 assessed as dissociation constant incubated for 30 mins by MST assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 249.22, ALogP 2.94, HBA 5, HBD 2, PSA 89.65, QED 0.8
Compound (SMILES): Cc1cc(N(C)C)n2ncnc2n1
InChIKey: MSJUHPRQAUZYLY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.21, ALogP 0.5, HBA 5, HBD 0, PSA 46.32, QED 0.64
Compound (SMILES): C[C@H]1CN(c2ccc(Cl)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIKey: FXRACXMJXSMNQI-AWEZNQCLSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.88, ALogP 3.29, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: ZIZMJSPORAEHOB-AKRCKQFNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 3.44, HBA 6, HBD 3, PSA 95.93, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)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
InChIKey: VKXUSZPXSRHGHE-JWKAYOJOSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 5072.77
Compound (SMILES): O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: CREPDGZBMQDMNH-CHHVJCJISA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 24070 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.25, ALogP 5.14, HBA 5, HBD 0, PSA 80.52, QED 0.4
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: MXUAFHZWCQNEIG-KXUDUSGWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 769.94, ALogP 3.76, HBA 8, HBD 5, PSA 173.19, QED 0.25
Compound (SMILES): Cc1ccc(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)[nH]1
InChIKey: KNQGQLHIYIXOFO-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 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.4, ALogP 2.57, HBA 5, HBD 3, PSA 103.69, QED 0.67
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-n3cccn3)c2c1
InChIKey: CWXQTFQHLVRNLB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.36, ALogP 3.51, HBA 5, HBD 2, PSA 67.76, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)c[nH]1
InChIKey: TUHCZKFVYARWQR-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.42, ALogP 2.37, HBA 4, HBD 2, PSA 88.26, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccns2)c1
InChIKey: RDITYMVCGVUNCR-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.69, ALogP 5.4, HBA 8, HBD 2, PSA 101.8, QED 0.27
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: ZZEJKCFLQHZJSO-QGZVFWFLSA-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 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.56, ALogP 4.08, HBA 7, HBD 1, PSA 61.59, QED 0.52
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](CSC(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: BKAULWFWLHBRAR-XLEJMDOOSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 682.25, ALogP 4.29, HBA 11, HBD 3, PSA 143.73, QED 0.2
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(N(C)C)cc3)c2cc1OCCOC
InChIKey: SWXRDSMQHQDOMJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.49, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: QWVQQTGIGJKYMF-QHCPKHFHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.67, HBA 4, HBD 2, PSA 53.94, QED 0.49
Compound (SMILES): CCCNc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: NTBYBTOSEHKQMT-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 290.75, ALogP 3.86, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: ZGHQJPTUXJLCEG-AWEZNQCLSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.47, ALogP 3.78, HBA 6, HBD 2, PSA 99.36, QED 0.65
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: WRRGULMTQSEFPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
Compound (SMILES): Cc1ccc2nc3c(C)c(C)ccc3c(Nc3ccc(N(C)C)cc3)c2c1
InChIKey: COFJGRODNLNWAE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.49, ALogP 6.12, HBA 3, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: YCLYWWBNCQGCMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.47, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HLUAGYKZWJWHDF-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 420.56, ALogP 3.11, HBA 5, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(Br)s1
InChIKey: PJPZWHPOMFWYEW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.4, ALogP 5.27, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)c1
InChIKey: UVYNRPRTQFEVGC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 382.47, ALogP 5.31, HBA 5, HBD 1, PSA 58.12, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ncnn2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: PCDPOHBUWIEJHP-OBJCFNGXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 557.32, ALogP 2.65, HBA 10, HBD 3, PSA 131.34, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4/c3=N\Nc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PJKIQAXEUIZZKC-JHNKSSHFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 700.65, ALogP -0.12, HBA 17, HBD 11, PSA 276.75, QED 0.08
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(C#N)cc3)nc3ccccc23)cc1
InChIKey: RXAPXQYNEGIYTQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.44, ALogP 4.98, HBA 5, HBD 1, PSA 64.84, QED 0.55
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cncc(-c3cccc(CC4SC(=O)NC4=O)c3)n2)CC1
InChIKey: MLFALTJGQKVXJK-FKEKPDDDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 397.5, ALogP 2.72, HBA 7, HBD 3, PSA 110, QED 0.71
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cn3)c2=O)cc1F)c1cccn2nccc12
InChIKey: LACQNCFWSGNAME-UHFFFAOYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.52, ALogP 4.63, HBA 9, HBD 1, PSA 121.21, QED 0.31
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)NCC(F)F)c2c1
InChIKey: PFNRDURENFGDQY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.35, ALogP 3.32, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): CCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: NHKCZLVLMXVCCP-QUSGSVDXSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNC(=N)N
InChIKey: WSEANAYUMHFLNY-LJAQVGFWSA-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 618.93, ALogP 6.45, HBA 5, HBD 6, PSA 141.36, QED 0.03
Compound (SMILES): COc1ccc2c(C)c(C(=O)N3CCCCC3)sc2c1
InChIKey: QJAJEARBLLXKEO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 289.4, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(Nc1cccc(CN2CCCN(C(=O)c3ccc(-c4ccccc4)s3)CC2)c1)c1ccc(F)cc1
InChIKey: MLUPNSOZYSAORX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.64, ALogP 6.15, HBA 4, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)nc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JZXYBIAPKWNEQV-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 295.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 458.44, ALogP 2.36, HBA 7, HBD 2, PSA 116.28, QED 0.71
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(Cl)c3)cn2)c1
InChIKey: JSJAPAICKBSDGY-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 330.73, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.77