lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: WZGRSIMGJMUFMC-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.43, ALogP 1.31, HBA 6, HBD 0, PSA 76.36, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: ZOLVDYXLQKDQMN-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 492.37, ALogP 5.41, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1C(=O)O
InChIKey: QCLNHKNIHNIESP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 2.56, HBA 5, HBD 3, PSA 129.48, QED 0.55
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: HXKIFNLNVMCGAG-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.51, ALogP 3.63, HBA 7, HBD 3, PSA 87.89, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)=O)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: AWBVFJAFNIXJGO-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 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.57, ALogP 3.4, HBA 7, HBD 1, PSA 90.72, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccccc1
InChIKey: JVDJHTYIWQIOCA-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)nc1
InChIKey: KYJIDXRIZYKJNJ-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 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.51, ALogP 3.9, HBA 7, HBD 1, PSA 88.08, QED 0.52
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1O
InChIKey: AKQHKPWNUNHPCQ-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 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 365.44, ALogP 2.07, HBA 6, HBD 1, PSA 93.35, QED 0.89
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(N(C)C)c(/C=C/C(=O)NO)c1
InChIKey: VSJXQFGCNREVDO-UHFVGQSGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 723.56 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.37, ALogP 0.2, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C(C)(C)C
InChIKey: LYTLONQPOWCAQI-XFIYOXNOSA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 503.52, ALogP 1.46, HBA 6, HBD 3, PSA 140.63, QED 0.5
Compound (SMILES): CCC(CC)CN[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCN1CCc2ccccc2C1
InChIKey: HLNQKBILRCWQJR-HHHXNRCGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.64, ALogP 4.28, HBA 3, HBD 3, PSA 60.16, QED 0.41
Compound (SMILES): C#CCOc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC
InChIKey: IODSEAMGMBLNMQ-JWGURIENSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 479.55, ALogP 4.65, HBA 8, HBD 1, PSA 83.09, QED 0.23
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCC(O)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: ONFBKOIBHHZVEA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.49, ALogP 4.78, HBA 6, HBD 3, PSA 107.7, QED 0.46
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: HIUSVJZXJUTUQG-CPJSRVTESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.79, ALogP 6.16, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CCC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
InChIKey: DXYRTAMFTLAWEH-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 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.59, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.45
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1cccnc1
InChIKey: LFFWFWSJCXJXEO-QGOAFFKASA-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.37, ALogP 2.91, HBA 5, HBD 1, PSA 99.92, QED 0.58
Compound (SMILES): Cn1cccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: CYMDVRQISVLVNY-XBXARRHUSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.36, ALogP 0.7, HBA 5, HBD 2, PSA 96.85, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: RKSOAEUYXYQCJI-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.56, ALogP 5.18, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): CO[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC[C@@H]1N
InChIKey: FEFAAFLIBQXOAO-SJCJKPOMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 504.47, ALogP 2.22, HBA 10, HBD 3, PSA 154.4, QED 0.46
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2N2CCCC2)c2ccccc21
InChIKey: LONXCUOJVJLTIP-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.41, ALogP 2.85, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCCc3ccccc3)cn2)c1
InChIKey: JNODTOKJBNVHTH-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 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.31, ALogP 1.98, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: RGATYQCPENIAHS-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.47, ALogP 4.91, HBA 4, HBD 1, PSA 82.01, QED 0.47
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)O)c(N)c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: RZJRPNZMKMLWAI-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.73, ALogP 5.67, HBA 5, HBD 2, PSA 107.18, QED 0.22
Compound (SMILES): Cc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: FPXZKOBZLYNGDA-XVHQSRQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 24.12 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(F)cc3F)cn2)c1
InChIKey: JUXRMGVQYJNMGU-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 332.27, ALogP 2.22, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): COc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1OC
InChIKey: QVMYTUHZRZRVGD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.39, ALogP 2.11, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cccnc1)NC(=O)C2=C(C)C
InChIKey: YZZHVYRXYPYUSK-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.51, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): O=c1cc(O)cc(-c2ccc(OC3=NCCCC3)nc2)[nH]1
InChIKey: OIWKLNWYAGNLPM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 285.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.57, QED 0.88
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: OUIUGDMCTNZRGT-SOOYPWFXSA-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 492.57, ALogP 2.89, HBA 9, HBD 0, PSA 117.73, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[N+](CC)(CC)CC.[Br-]
InChIKey: YMOSJCSCRMZVTC-WAQYZQTGSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 634.01, ALogP 8.06, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XWPUGPPGVCRKPX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.64, ALogP 6.71, HBA 5, HBD 2, PSA 71.03, QED 0.28
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIKey: AKDYSTMMVAUGBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 909.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 325.32, ALogP 3.41, HBA 4, HBD 2, PSA 97.26, QED 0.55
Compound (SMILES): Cc1nc2sc3c(N4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: SGWUIDXOZOZAIR-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.81, ALogP 3.72, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): CCOc1nc(C#N)cc2c1cnn2C1CCOCC1
InChIKey: IKEWTBGOFWUFEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.31, ALogP 2.05, HBA 6, HBD 0, PSA 72.96, QED 0.85
Compound (SMILES): S=C(NCCCCNC(=S)Nc1c2c(nc3c1CCC3)CCCC2)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: LNSQBUNVLVSCFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 548.83, ALogP 5.26, HBA 4, HBD 4, PSA 73.9, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ASKCKRFHUAEXBU-FSUDMPOFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 2167.51
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1F)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: HKEMXMSVUXYHNV-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 455.52, ALogP 5.15, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIKey: QTOFUKWGMNKDSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.5, ALogP 1.96, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: JDCJDUHEACMDQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 502.63, ALogP 4.88, HBA 4, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCS(=O)(=O)CC1
InChIKey: KVNAVABONRFGHA-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.52, ALogP 4.73, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCNC4=O)CC2)s1
InChIKey: ZILCITIYCAVCGP-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 = 23.89 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.53, ALogP 2.65, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: WGQQCOOKIAFPKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.61, ALogP 5.68, HBA 4, HBD 1, PSA 55.29, QED 0.36
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(F)cc3)nc3ccccc23)cc1
InChIKey: SAHXRRXDYCRXGC-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 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.42, ALogP 5.25, HBA 4, HBD 1, PSA 41.05, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: BLPBRLJSPDUXCQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 488.47, ALogP 4.65, HBA 6, HBD 2, PSA 96.7, QED 0.54
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C(=O)N1
InChIKey: HAHDZDUOFHMMEA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 653.69, ALogP 4.7, HBA 9, HBD 4, PSA 174.45, QED 0.16
Compound (SMILES): O=c1nc(NCc2ccccc2F)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: BLZLLDWFYFOCCA-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(Cl)cc34)nn2)nc(N)n1
InChIKey: HQOWBCHCTJPFSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 244.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: VNJNRVLJTOYNIN-ZFWWWQNUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 565.47, ALogP 2.88, HBA 8, HBD 1, PSA 109.88, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: RCOQZBYKBXBZJR-MOSHPQCFSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI (unknown origin)
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.29, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc2ccccc2c1)C(=O)NC1CCCC1
InChIKey: PWIUDUSQULHFMM-HMMYKYKNSA-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 396.51, ALogP 3.61, HBA 4, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): CCOC(=O)CC/C(C)=C/CCc1ccc2cc(OCc3ccccc3)ccc2n1
InChIKey: BEMHPTOKIWQUEM-DNTJNYDQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring effective concentration incubated for 24 hrs by luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.52, ALogP 6.04, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(F)cc2)c1
InChIKey: PCGFCHGLKAXIQW-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.47, ALogP 4.63, HBA 3, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc(I)cc1
InChIKey: XZWFFYSWWCFMKP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.68, ALogP 4.39, HBA 5, HBD 1, PSA 90.71, QED 0.2
Compound (SMILES): CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OCC(F)F)c1
InChIKey: BKOPALPTPILNDV-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.44, ALogP 5.29, HBA 3, HBD 1, PSA 58.22, QED 0.43
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-SLPFLGAUSA-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 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCCCl)C(=C)[C@@H]3C[C@H]12
InChIKey: GKPDKQSSXKEZEX-NAIAOIPJSA-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 380.91, ALogP 4.56, HBA 4, HBD 0, PSA 52.6, QED 0.22
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccc(C(=O)NO)cc1)CC2
InChIKey: NBLPZUIEJVLPOV-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.42, ALogP 2.99, HBA 5, HBD 2, PSA 83.8, QED 0.54
Compound (SMILES): COc1ccccc1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: RNGZMNNDDVNYJZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 5.98, HBA 7, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): Cc1cccc(NC(=S)NCCN(C)C)c1
InChIKey: UJWWMHIPDGVAFU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 237.37, ALogP 1.84, HBA 2, HBD 2, PSA 27.3, QED 0.78
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccccn1)c1ccccn1
InChIKey: PHBUDQKEDHTXBM-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.49, ALogP 4.5, HBA 5, HBD 1, PSA 71.95, QED 0.28
Compound (SMILES): CC(C)N(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: XFNYNTMTUAAWBQ-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 518.5, ALogP 5.1, HBA 7, HBD 1, PSA 84.53, QED 0.34
Compound (SMILES): CC[C@H]1CCC[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+]
InChIKey: TWXKNFLOADJAMJ-FDHRMNONSA-M
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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 710.81, ALogP 1.91, HBA 13, HBD 6, PSA 210.9, QED 0.16
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)Oc2cc(O)ccc21
InChIKey: UJLDJJQBSKOWAT-MTJSOVHGSA-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 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.37, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3c(F)cc(-c4nc(C(F)(F)F)cn4C(C)C)cc3F)c2n1
InChIKey: QVEDNMGNTXGLKF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 245.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 597.55, ALogP 5.92, HBA 9, HBD 0, PSA 100.61, QED 0.21
Compound (SMILES): O=C1NC(=O)C(=CNCc2ccc(Br)cc2)C(=O)N1
InChIKey: DYKUKAHLBRXIAB-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.13, ALogP 0.79, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C[n+]3ccccc3C2C(=O)Nc2ccccc2C)cc1
InChIKey: MCPPPOVHJSKCNH-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 372.45, ALogP 3.32, HBA 2, HBD 1, PSA 53.29, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: DCCAQKTZHJSEKP-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.56, ALogP 3.49, HBA 7, HBD 1, PSA 73.65, QED 0.65
Compound (SMILES): Nc1nc(SCC(=O)c2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: BJQBEAKKCSBHER-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.6, ALogP 4.81, HBA 7, HBD 1, PSA 72.11, QED 0.26
Compound (SMILES): CC(=O)OC(C)OC(=O)N1CC(Nc2ccc(C)c(C(=O)N[C@H](C)c3cccc(-c4ccc(CNC(=O)C5CCCC5)s4)c3)c2)C1
InChIKey: KVIWYEDTKPMVBC-LETIRJCYSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 646.81, ALogP 6.16, HBA 8, HBD 3, PSA 126.07, QED 0.17
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1
InChIKey: ICIRUJKCPRMGQT-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.47, ALogP 3.88, HBA 6, HBD 3, PSA 89.42, QED 0.51
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccccc1O
InChIKey: IAIZDKPXUHYSNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.55, ALogP 5.22, HBA 4, HBD 3, PSA 74.25, QED 0.42
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cc(CO)nn4)nc3)nc(-c3cccnc3)nc21
InChIKey: OPDIPMMOERQKQM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.46, ALogP 1.99, HBA 11, HBD 2, PSA 132.35, QED 0.4
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3cccc(C(F)(F)F)c3)ccc(O)c2N1
InChIKey: YIBFQTMYJFAKQR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.0302 nM (pChEMBL 10.520000457763672)
Descriptors: MW 410.39, ALogP 3, HBA 5, HBD 4, PSA 90.82, QED 0.42
Compound (SMILES): CN(C)C1CCN(C(=O)CCC(=O)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: MVSCLPPKLQIMRO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as dissociation constant
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 617.98, ALogP 7.44, HBA 4, HBD 0, PSA 57.69, QED 0.22
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)c2ccccn2)n[nH]1
InChIKey: LSBJONGCFQMZGP-NTUHNPAUSA-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 412.47, ALogP 2.59, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): O=C1O[C@@H](CNS(=O)(=O)C2CC2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: QBLPCCKZXZHMEF-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.44, ALogP 1.07, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: OJQNPHDJSYUOEJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 3.84, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(Cl)c(F)c1F
InChIKey: WVONDNFYDPRKFV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 10 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 643.06, ALogP 6.2, HBA 5, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C#N)s2)c1
InChIKey: GUSKINMOLUQXCJ-MRXNPFEDSA-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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.55, ALogP 4.47, HBA 5, HBD 3, PSA 76.95, QED 0.55
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
InChIKey: LLJKEZREHFDXLQ-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.51, ALogP 4.55, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1Cl
InChIKey: RAVGQCRVFRCDQN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-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 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3cc(Cl)ccc32)cc1
InChIKey: KJUVHZQEPWHGAB-QFIPXVFZSA-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 419.96, ALogP 5.02, HBA 4, HBD 2, PSA 53.94, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12
InChIKey: HSICEIFWMLSUPK-UHFFFAOYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.29, ALogP 4.86, HBA 3, HBD 0, PSA 43.35, QED 0.53
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: WUDUXUAAPPLNQJ-PDWCTOEPSA-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.47, ALogP 1.12, HBA 6, HBD 3, PSA 140.63, QED 0.41
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-LVFGHGIZSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(Br)c2)CCCCC1)Oc1ccccc1
InChIKey: HKLSUVQOLLDBPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 557.4 nM (pChEMBL 6.25)
Descriptors: MW 417.3, ALogP 4.88, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): N=C(N)Nc1cc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)ccn1
InChIKey: RKAZMHNKHJBADK-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.46, ALogP 2.54, HBA 4, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: AIUAIKKIJNFGDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 559.45, ALogP 3.5, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncc3)cc1-2)C(N)=O
InChIKey: KYJKCDSBUIENGX-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay relative to control
Measurement: IC50 = 352.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.39, ALogP 3.56, HBA 4, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(O)cc21
InChIKey: FNZVBUISPZMQED-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 = 32.11 nM (pChEMBL 7.489999771118164)
Descriptors: MW 448.44, ALogP 3.86, HBA 5, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): Cc1nc2sc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: SXJXPVORKSQSFA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.86, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CNC(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)CCC#N
InChIKey: HKNRAVAODZEKNN-FMIVXFBMSA-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 326.81, ALogP 1.8, HBA 4, HBD 1, PSA 87.03, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WCKZIKXNXQVYOE-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 617.79, ALogP 6.02, HBA 7, HBD 4, PSA 130.68, QED 0.16
Compound (SMILES): CNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CEAPAZGYUVMDDO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COC[C@H](c1cnn2cc([C@@H](NC(=O)/C(F)=C\C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIKey: DXCQOGDIWJABPB-RLVXRTCBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 588.55, ALogP 4.62, HBA 6, HBD 2, PSA 100.86, QED 0.33
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CCl
InChIKey: VAZGYENRPNKRLP-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.03, ALogP 0.89, HBA 6, HBD 5, PSA 172.48, QED 0.18