lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]2CCNC2=O)[C@@H](O)S(=O)(=O)[O-])cc1.[Na+]
InChIKey: XHTBNOISWQHWIC-ZDFJCCPESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.65, ALogP 1.16, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: MJAGVPNSYVGOBE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 591.73, ALogP 5.74, HBA 8, HBD 4, PSA 153.44, QED 0.1
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3cccc(/C(N)=N\O)c3)c3cc(OC)ccc32)cn1
InChIKey: NYUAGTAGZSRTAY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.48, ALogP 3.51, HBA 7, HBD 3, PSA 119.69, QED 0.19
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: IRQRCVMIFVWDIY-QHMFVQKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 553.74, ALogP 6.1, HBA 5, HBD 3, PSA 105.76, QED 0.24
Compound (SMILES): CC(C)C(=O)N1C[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cnc(N)c3c2cnn3C)C[C@H]1C
InChIKey: NBXPBLOMNNOJMT-DNVCBOLYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.54, ALogP 1.95, HBA 7, HBD 2, PSA 126.45, QED 0.57
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3cc(OC)cc(OC)c3)CC2)CC1
InChIKey: UWOPQCCRCCKHKC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 474.6, ALogP 2.19, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CC(C)CCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: OQFIMOHXYPMLHD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 4.08, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)O)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: XJIXIUUEJYEIGV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 426.3, ALogP 4.05, HBA 4, HBD 3, PSA 94.66, QED 0.67
Compound (SMILES): CN1C(=O)SC(Cc2ccc(C(=O)O)cc2)C1=O
InChIKey: FHISDABYHPNPRH-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.29, ALogP 1.62, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1
InChIKey: DIESVRDKKPTCJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 554.56, ALogP 5.84, HBA 7, HBD 2, PSA 124.5, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)ncc56)sc34)O2)cc1
InChIKey: KIPSSDMEXXEJOZ-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 546.58, ALogP 5.92, HBA 9, HBD 1, PSA 104.69, QED 0.28
Compound (SMILES): CC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2CCOCC2)C3)CC1
InChIKey: SQCMTHXMEOKODA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 496.59, ALogP 2.98, HBA 8, HBD 0, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: QNILGKDUZCTBDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 5.19, HBA 6, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Br)cc3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: FTFDCCXKOKKCDV-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 475.34, ALogP 5.36, HBA 4, HBD 0, PSA 50.5, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1F)c1c[nH]c(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)n1
InChIKey: FJICSOOOGVNUCL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.46, ALogP 5.59, HBA 4, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1cnc2ncccn12
InChIKey: MCQGJYAWUUUUNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.92, ALogP 1.63, HBA 8, HBD 0, PSA 87.88, QED 0.58
Compound (SMILES): Cc1cn2c(-c3ccc(NC(=O)/C=C/C4CCCN4C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: DRXKQLNJYIVESN-NTCAYCPXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 587.68, ALogP 5.56, HBA 8, HBD 2, PSA 127.74, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4cn(-c5ccccc5)nn4)c3c2)cc1OC
InChIKey: GWKIIOPVOMBRGV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 397.44, ALogP 4.49, HBA 6, HBD 1, PSA 77.85, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCCC4C3)nc2OCC(F)(F)F)c1
InChIKey: DYLCZRRTIJQWGV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.53, ALogP 4.9, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1c(N)cccc1-c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: SNFOCHJLZZJASN-ZRDIBKRKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 379.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.49, ALogP 4.64, HBA 5, HBD 3, PSA 104.07, QED 0.19
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C#N)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: DLRVYBOAGLYITI-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481.43, ALogP 2.62, HBA 8, HBD 0, PSA 94.72, QED 0.44
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: NIUWRFPALPDUHZ-MEDUHNTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.41, ALogP 2.97, HBA 6, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RMIWSACWROYACP-NNQJDPBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2276.52
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC(=O)Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2
InChIKey: MNFLMJXIDOWUHS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.5, ALogP 3.3, HBA 7, HBD 2, PSA 136.23, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: GEQGZMFERULSPD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 509.53, ALogP 4.03, HBA 5, HBD 2, PSA 89.13, QED 0.53
Compound (SMILES): C[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(Br)cc1
InChIKey: JLDJXHBYGQKOIA-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.71, ALogP 5.15, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(C(N)=O)cc2OC2CCNCC2)c(O)cc1O.Cl
InChIKey: IVEYTCOSSCDCGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.47, ALogP 2.7, HBA 6, HBD 5, PSA 133.91, QED 0.49
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)CC(=S)N2
InChIKey: PHWZKEMFCZYPBB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.34, ALogP 4.68, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc(OC)c1OC
InChIKey: VFJVGYMRAQKBIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 405.45, ALogP 4.16, HBA 7, HBD 1, PSA 82.57, QED 0.66
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(F)cc1
InChIKey: MWAJGHGBFDLNSA-MVMNHCDFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant using Cbz-VVR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition and measured after 10 mins by FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.54, ALogP 2.52, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): Cc1ccc(NC[C@@H](N)CNC[C@H]2CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: AXNKUFYHIIWPJG-JCTONOIOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.64, ALogP 3.72, HBA 5, HBD 5, PSA 91.21, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: JHAOGFSZSNQWPG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.96, ALogP 3.1, HBA 8, HBD 0, PSA 64.88, QED 0.59
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@@]5(CCNC5=O)CC4)n3)n2)C[C@@H]1F
InChIKey: NXAGISNQCDJYIH-VVMIZEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 496.59, ALogP 3.16, HBA 9, HBD 2, PSA 101.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3snnc3c2)c1
InChIKey: QTTSAVQGEXOZRJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.49, ALogP 2.84, HBA 8, HBD 0, PSA 80.04, QED 0.52
Compound (SMILES): CCc1coc(-n2c(C)cn3nc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)cc23)n1
InChIKey: YCYUYZJXBMWKCF-JKSUJKDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.48, ALogP 3.08, HBA 10, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cc(F)c(N)c(F)c1)Cc1nnn(C)n1
InChIKey: GCFAERXQAHSKEG-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 530.61, ALogP 2.87, HBA 8, HBD 2, PSA 122.27, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2Cl)c1
InChIKey: ASVAQNQPKJCNGS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.85, ALogP 5.34, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc5nc(C)cc(N)c5c4)nc3c2)cc(OC)c1OC
InChIKey: HNOYGJSWZCDDBM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.53, ALogP 5.51, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cs1
InChIKey: SPQGAVPXXKDPPO-OQLLNIDSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.43, ALogP 3.79, HBA 6, HBD 2, PSA 97.45, QED 0.41
Compound (SMILES): NC(=O)c1cccnc1-c1nc2ccccc2s1
InChIKey: SCAOKLNDNGEZIC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 255.3, ALogP 2.46, HBA 4, HBD 1, PSA 68.87, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1
InChIKey: APROCZPYCXDFHA-BXKMTCNYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 4.13, HBA 8, HBD 2, PSA 113.68, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)C5C)CC2)c(Cl)n1
InChIKey: AELLQVYIBGTHIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.92, ALogP 2.42, HBA 7, HBD 2, PSA 95.39, QED 0.57
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3noc4cc(F)ccc34)CC2)cc1)N(Cc1cc(F)c(F)cc1F)C1CCNCC1
InChIKey: DNNRUSPBKZEXOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 49.55 nM (pChEMBL 7.300000190734863)
Descriptors: MW 670.71, ALogP 4.41, HBA 8, HBD 3, PSA 106.34, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2F)cc1
InChIKey: MYKRJFGXSNRFRA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cnc(N(CC2CCCCC2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: JJRHBJWGNMBBLM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.88, ALogP 2.61, HBA 7, HBD 0, PSA 106.3, QED 0.43
Compound (SMILES): CC[C@H](C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2nc(CN)n3C)n1
InChIKey: UYAKCANNCIXLTQ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.48, ALogP 2.91, HBA 8, HBD 2, PSA 116.54, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(CC3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: ONUURQYJLPUKMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.46, ALogP 7.35, HBA 5, HBD 1, PSA 79.71, QED 0.25
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC)CC3
InChIKey: UXQXZNNZLGFAEP-HOJAQTOUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 283.46, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: FCSUICRSMQZYEC-DCBLUADBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1450.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(Cl)cc3)cc1)CC2
InChIKey: VBKNIZQKZHFTHS-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 82.97 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.08, ALogP 7.63, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)C[C@@]3(O)C4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XECCCHALWQRDAM-VYHGNMIPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of NSD1-SET (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 579.7, ALogP 2.45, HBA 5, HBD 3, PSA 108.98, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XMBRISOLVGBCBC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1 (unknown origin)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 407.78, ALogP 6.19, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: KOEUPHZZJDUVFL-OMFGOHCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1210.3
Compound (SMILES): Cl.NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: MJXCRSKVAZNJQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 assessed as inhibition constant
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)NCCN(C)Cc3c[nH]cc3-c3ccc(OC(C)C)cc3)cc(=O)oc2c1
InChIKey: QXTXLKPMHZXJGD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 560.7, ALogP 5.78, HBA 7, HBD 2, PSA 100.04, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: SUOFXIFUIAYASX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.63, ALogP 3.44, HBA 9, HBD 1, PSA 120.86, QED 0.5
Compound (SMILES): Oc1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: HYKFLPIGHFOHFF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.46, ALogP 2.87, HBA 5, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CC(C)(O)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: WRBMCNYAMYDSSE-WRALFONMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 665.65, ALogP 3.59, HBA 7, HBD 4, PSA 156.71, QED 0.27
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: ZRIKSPGYLSCKKR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(=O)NO)cc2)C2=NCCN23)cc1
InChIKey: CYJMBNISMCNGBC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 50.95 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.52, ALogP 2.29, HBA 6, HBD 2, PSA 88.48, QED 0.54
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-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 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: PTJUATYHXPUMGQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.42, ALogP 7.47, HBA 4, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): CC(C)N1CCN(c2cccc(C#N)c2NC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)CC1
InChIKey: YSUUEUBAZXPMBL-UXHICEINSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 495.6, ALogP 3.88, HBA 7, HBD 1, PSA 101.53, QED 0.67
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)nc1)C1CC1
InChIKey: PZPLKBRREMUSTH-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.39, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MYEDSKGDCYXRNC-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.94, ALogP 2.31, HBA 12, HBD 1, PSA 186.31, QED 0.2
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2cccc(O)c2n1
InChIKey: SKUUQVYDYMEKKL-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 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 5.29, HBA 3, HBD 1, PSA 36.36, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: LWAKFADGVCHYQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 557.6, ALogP 1.26, HBA 8, HBD 3, PSA 155.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
InChIKey: XNLZBSPRYWKLDI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.48, ALogP 0.93, HBA 8, HBD 0, PSA 97.11, QED 0.55
Compound (SMILES): COC(=O)NCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)ccc1Cl
InChIKey: WTRXQYSWJWUAAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.94, ALogP 2.36, HBA 7, HBD 3, PSA 126.49, QED 0.56
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HXIVPDQBEHXCEX-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.59, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCCCCCCl)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: RPIBISHYKGHEDG-SEWIUPLBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) extracted for Sf9 cells using Histone H1 as substrate in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1119.78
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWEFHCNPTDFYSH-SARUNTBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.83, ALogP 4.28, HBA 5, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC[C@@H](C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: JYSHIHOSGWTJAW-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 584.52, ALogP 6.29, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1c(F)cc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: UHONYDFNEJXOSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 573.64, ALogP 7.76, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CNC(=O)C1CC=C(c2cc(NC(=O)c3ccc(F)cc3Cl)ccc2OC)CC1
InChIKey: DHNQOLNBPUXNSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.88, ALogP 4.67, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cn2)ncc1F
InChIKey: JISXYLBPUSRSDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 677.69, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc2c1)C(O)CO
InChIKey: UTBIRGOVOKJRMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.32, ALogP 1.9, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3ccsc3n2)cc(OC)c1OC
InChIKey: LUKDJVMKEZYXNY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3[nH]ccc3c2=O)CC1
InChIKey: FDRMXGXKXHTEAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.48, ALogP 1.96, HBA 5, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): Cc1cc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)ccc1OCC(=O)O
InChIKey: KQGKXZCVSXNPNN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 545.46, ALogP 6.59, HBA 6, HBD 1, PSA 85.03, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: NKXCRAIMEMUJFS-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.46, ALogP 2.54, HBA 8, HBD 3, PSA 153.46, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FTPWIDNOUFZAQO-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 56000 nM (pChEMBL 4.25)
Descriptors: MW 634.09, ALogP 3.08, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCN(C2CCCCC2)CC1
InChIKey: NAGOYOBAKBXXPE-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.95, ALogP 5.08, HBA 5, HBD 0, PSA 53.74, QED 0.53
Compound (SMILES): COc1ccccc1CNCCc1c[nH]c2ncc(C#N)cc12
InChIKey: CEIURPCNSUNEDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 306.37, ALogP 2.78, HBA 4, HBD 2, PSA 73.73, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1cc2c(s1)CCN2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CSWRJAPDYQOLJT-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.63, ALogP 4.33, HBA 7, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3cc(OC)ccc32)cn1
InChIKey: GEOXCXOPZUFYQC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.59, ALogP 4.02, HBA 7, HBD 2, PSA 121.24, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: USWFILUSLUKALZ-MQACRJQXSA-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 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1693.95
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2cccc(C)c2)cc(-c2nc3ccccc3o2)c1
InChIKey: DGAWWWDYAWJWQV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.43, ALogP 4.77, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NC(=O)Nc1c(N)nc(N)[nH]c1=O
InChIKey: IIRDXYBDXIIREK-JTQLQIEISA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.41, ALogP -0.07, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): COc1c(C#N)ccc(NC(=O)[C@@](C)(O)CN2CC3CCC(C2)N3c2ccc(C#N)cc2)c1F
InChIKey: MMXGHEKVIBBTTQ-FGJIOPLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.51, ALogP 2.62, HBA 7, HBD 2, PSA 112.62, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)cc2)CC1
InChIKey: HMWIALSNZLCBBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5
Compound (SMILES): COc1ncc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3(C)CC3)C[C@@H]2c2ccc(F)cc2)cc1C(N)=O
InChIKey: FQMOLGRALVDUQQ-AUUYWEPGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.53, ALogP 1.87, HBA 6, HBD 2, PSA 134.93, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(Cl)n1
InChIKey: QEKWTCHXWRUWFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.95, ALogP 2.29, HBA 7, HBD 2, PSA 98.63, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: BKRMRGXTFYYAQF-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 2.85, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CCN(CC)CCOc1ccc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2c1
InChIKey: JDDUZYCRRJIFPK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.36, ALogP 5.41, HBA 6, HBD 1, PSA 59.51, QED 0.49
Compound (SMILES): Cc1cc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)ncc1NCCO
InChIKey: PGEKAIBSFLWNFM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.62, ALogP 3.65, HBA 6, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: HVNQOVIMWDSWFV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.58, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.51