lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CSCc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C(=O)Nc1ccccc12
InChIKey: LWRKAKOEJBMOFQ-NLPMMIMISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 617.63, ALogP 3.02, HBA 6, HBD 3, PSA 131.4, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: DFLWRYORYKDTRU-GODDPXKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.49, ALogP 4.15, HBA 7, HBD 1, PSA 105.39, QED 0.19
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: ZNPZCLJGRRUSEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 48.21 nM (pChEMBL 7.320000171661377)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC1CC1)CC2
InChIKey: KAHGRSDIZARXKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.58, ALogP 3.96, HBA 7, HBD 1, PSA 95.5, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIKey: CECMHVJGNAFHKN-RAJUTSIHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.31, ALogP 4.07, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(C)cc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: ZZGVACSBBOSDLN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.45, ALogP 3.7, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2c(Cl)cccc2Cl)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: DCNGETSNXLVXJE-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 543.33, ALogP 3.86, HBA 6, HBD 2, PSA 104.53, QED 0.51
Compound (SMILES): COc1cc(CN2CC(N)C2)cc(OC)c1-c1cn(C)c(=O)c2cc(F)ccc12
InChIKey: CFUSHHQUUUZFAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to BRD8 (unknown origin) assessed as dissociation constant
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.45, ALogP 2.5, HBA 6, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cc(Cl)c2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: FMEXPOZVKVHJBV-UHFFFAOYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.77, ALogP 3.73, HBA 5, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccc(F)c2)cs1)NO
InChIKey: PJRWSDKEMMJVAU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(F)nc4)CC3)cc2[nH]c1=O
InChIKey: VUSFRGXWGUGCIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.43, ALogP 2.34, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4O)c1
InChIKey: QFBJJKVEXAPDJU-IWANFJPMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 618.86, ALogP 9.74, HBA 4, HBD 3, PSA 69.92, QED 0.2
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(C#CC(C)(C)O)ccc21
InChIKey: CLXZNLZAILVZLI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CC56CCC6)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: XAPMHOCCKDYZRW-BPNWFJGMSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.6, ALogP 3.17, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): COc1ccc(Cn2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C)c(=O)c32)cc1
InChIKey: UCVKPLFQENFRIZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 277.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 481.51, ALogP 4.5, HBA 6, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIKey: AYJKBFIBFVIPLH-MRXNPFEDSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 432.32, ALogP 3.28, HBA 6, HBD 1, PSA 72.94, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(Nc5ccc6scnc6c5)ncnc4c3)cn2)CC1
InChIKey: MNVAXFINUMKKRK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.58, ALogP 4.8, HBA 8, HBD 1, PSA 70.07, QED 0.42
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ncc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: LTXKPYBUBRXDOM-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 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 556.64, ALogP 7.02, HBA 7, HBD 2, PSA 106.17, QED 0.23
Compound (SMILES): COc1cc(CNCCNC(C)=O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: IDADSQSLFXGHHR-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.5, ALogP 3.43, HBA 6, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3cscc3c2=O)CC1
InChIKey: XJLCDBPBYOWKRC-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 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.53, ALogP 2.69, HBA 6, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WPKCOCWUBFYSKX-UEXGIBASSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.66, ALogP 3.02, HBA 10, HBD 2, PSA 134.4, QED 0.42
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(CC2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: XAZNYAPWQDSSGM-NRFANRHFSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 581.65, ALogP 4, HBA 11, HBD 1, PSA 135.02, QED 0.29
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: JMIMANRWJWHIDA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 371.4, ALogP 3.66, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)CN2CCc4cc5c(cc4C2C3)OCO5)CC1
InChIKey: ZKEDBVUPAGLNTN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 97.06 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.58, ALogP 3.59, HBA 5, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Nc1nc(OCc2cc(F)ccc2F)c2nc[nH]c2n1
InChIKey: WBINSGDMEOZOIW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 359.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 277.23, ALogP 1.79, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): O=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: DGLHMWAHJQTIPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.42, ALogP 3.81, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1)C(C)(C)C)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OWYVDYLXYZNULN-WJSRHDFNSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 617.63, ALogP 4.42, HBA 4, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)c(F)c1)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: ZBVRFBVUCVACGM-YIXXDRMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.5, ALogP 5.26, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): C/C=C1/CN2CC[C@]34c5cc(Br)ccc5NC3C(C(=O)OC)[C@H]1C[C@H]24
InChIKey: FAJSBBUYKBTIRY-LEPMTIIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.32, ALogP 3.32, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(CBr)NCCCc1c[nH]c2ccccc12
InChIKey: UGWCDEBIVPOKFJ-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 295.18, ALogP 2.61, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1Cc2ccccc2C1
InChIKey: FWUPVLWMLQPBOV-XUZZJYLKSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 619.63, ALogP 4.81, HBA 5, HBD 3, PSA 127.25, QED 0.34
Compound (SMILES): Cc1ncc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)s1
InChIKey: XXAJCLLEUUKDRC-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.56, ALogP 4.69, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc4ccccc4c3oc2=O)cc1OC(C)=O
InChIKey: RKCBCXACQZJBEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 78310 nM (pChEMBL 4.110000133514404)
Descriptors: MW 388.38, ALogP 4.46, HBA 6, HBD 0, PSA 82.81, QED 0.22
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)C(C)C)cn1
InChIKey: XVAHMWKNNKZZEG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 435.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)CCC2
InChIKey: FKFQMPOLMQRQOY-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 500.57, ALogP 4.19, HBA 7, HBD 3, PSA 127.1, QED 0.44
Compound (SMILES): COc1ccc(COc2nc(N)nc3[nH]cnc23)cc1
InChIKey: CVIUIUFWWHXRIO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 5392.4 nM (pChEMBL 5.269999980926514)
Descriptors: MW 271.28, ALogP 1.52, HBA 6, HBD 2, PSA 98.94, QED 0.75
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)ncc1CO
InChIKey: ZJGIKLFZBZNRPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 538.65, ALogP 4.62, HBA 8, HBD 3, PSA 126.49, QED 0.28
Compound (SMILES): CC1Oc2ccc(-c3cnc4ccccn34)nc2N(Cc2ccccc2)C1=O
InChIKey: OBGWVDJWKDSZCB-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.41, ALogP 3.71, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CC(=O)Oc1c(Cl)c(/C=C/C(=O)c2ccc(F)cc2)c(Cl)c(OC(C)=O)c1OC(C)=O
InChIKey: FJXFLEXNSOCNTF-CMDGGOBGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 246.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 469.25, ALogP 4.8, HBA 7, HBD 0, PSA 95.97, QED 0.26
Compound (SMILES): Cn1cnc2ccc(-c3nc4cnc(NCC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: YCVQOYGYIGMSKC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 613.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.49, ALogP 4.15, HBA 9, HBD 1, PSA 99.75, QED 0.37
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: PGHKCJFSXQMECM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 393.49, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(C(=O)NCCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: ZUZBNSBKJBEKIA-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 666.85, ALogP 6.86, HBA 8, HBD 4, PSA 159.23, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCc1nccs1)c1cccc2ccccc12
InChIKey: KUAZOEJOLQQJBG-UHPIZROJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.64, ALogP 4.17, HBA 7, HBD 3, PSA 126.49, QED 0.15
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccccc1/C=C/C(=O)NO)C2=O
InChIKey: CQHJTKRCBXZWMY-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: QCDJTNDYICLXGN-UHFFFAOYSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.44, ALogP 3.6, HBA 7, HBD 3, PSA 106.24, QED 0.59
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCCCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: PDBKQAATPGFJTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.55, ALogP 5.73, HBA 4, HBD 3, PSA 88.05, QED 0.36
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: WOFOLACNBBPVEZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.42, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: ZSOPWIVHHNFEIX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.65, ALogP 3.27, HBA 7, HBD 2, PSA 115.7, QED 0.26
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC(c4c(Cl)sc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: FEPBJUABWUUJIT-MQWMBQIFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 728.69, ALogP 4.43, HBA 13, HBD 1, PSA 156.46, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: ZWRFCWAEDIXJFN-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.52, ALogP 4.77, HBA 4, HBD 2, PSA 52.55, QED 0.22
Compound (SMILES): CN1CN(CC2CC2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: XMOMDJJCTQGBPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.4, ALogP 1.15, HBA 6, HBD 2, PSA 94.88, QED 0.76
Compound (SMILES): CCCCOc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: ONZCOPFFXTULMI-HXTJATITSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 556.75, ALogP 7.07, HBA 5, HBD 1, PSA 96.26, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)c1
InChIKey: ZOIGUZMQRUCZBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 552.64, ALogP 7.21, HBA 9, HBD 2, PSA 115.06, QED 0.16
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1
InChIKey: VCVZJCOXAYSEOM-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 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 458.56, ALogP 1.9, HBA 5, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: MSICVAZKRRFTON-JCMHNJIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.96, ALogP 5.83, HBA 5, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cc(-c4ccccc4C)c(=O)n3cc2F)c1=O
InChIKey: KSYWJZBGGJEQKQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 436.49, ALogP 3.4, HBA 7, HBD 1, PSA 81.53, QED 0.52
Compound (SMILES): CCc1ccccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: LTPPDHRPLXVHMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.35, ALogP 3.3, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CN1CCC(c2ccc3c(-c4cnc(N)c(C(F)(F)F)c4)nc([C@@H]4CCCO4)n3c2)CC1
InChIKey: IMWNOLYKOVQZSW-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.49, ALogP 4.66, HBA 6, HBD 1, PSA 68.68, QED 0.64
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCc6ccc(S(N)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XQSPATGZELQFQB-IAGRJQBXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.96, ALogP 6.47, HBA 5, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): CC(C)(C)[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: UOVVJNLEJYZVJE-PPJWLVRDSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@@H](CC(=O)O)CN3CC(CCCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JHLLUNQBKKMZRU-VWLOTQADSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3cnc(C(F)(F)F)c(OC)c3)n(C)nc2c1=O
InChIKey: VBDMSNUTIOSXAV-UHFFFAOYSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.41, ALogP 3.65, HBA 6, HBD 0, PSA 61.94, QED 0.65
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CN(C)C3=O)n1
InChIKey: JBFFEHKFBKIPMK-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.47, ALogP 4.75, HBA 6, HBD 1, PSA 91.14, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1csc(-c2cccc3ccccc23)n1
InChIKey: HFEQVFAKXWGRCG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.32, ALogP 5.68, HBA 4, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QSJFZTKYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Cn1c(N)c(NCc2ccc(Br)cc2O)c(=O)n(C)c1=O
InChIKey: GHOGZVRKSPKITF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 355.19, ALogP 0.75, HBA 7, HBD 3, PSA 102.28, QED 0.75
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(CC3CCOCC3)c2)c1
InChIKey: FWPJWSFUJVNZRG-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.74, ALogP 5.12, HBA 8, HBD 1, PSA 86.44, QED 0.27
Compound (SMILES): COc1cccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)c1
InChIKey: FGVOQPFJHQNKPO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: FEMVJAZXYBNFTK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 553.6, ALogP 2.49, HBA 7, HBD 2, PSA 115.7, QED 0.32
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C2CC2)cc1
InChIKey: SFHQORGJKUJERH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 710.84, ALogP 3.28, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2F)s1)C(=O)O
InChIKey: JJUJCWZACJSAPX-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.32, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N3C[C@]4(CC3C#N)C(=O)Nc3ccccc34)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C3CC3)C[C@@H]21
InChIKey: HIWOCPRNNXMIDG-DZNLFIMPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.55, ALogP 1.94, HBA 5, HBD 2, PSA 122.61, QED 0.6
Compound (SMILES): CN(C)c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: BCOPALBMCOOSMD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.48, ALogP 4.42, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): CC(=O)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: FMTVSZGXXBLYMT-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.41, ALogP 3.2, HBA 7, HBD 1, PSA 77.63, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: AGAMVJLRQXJALE-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 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22
Compound (SMILES): NCCOCCOCCC(=O)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: QWEXCHRWEODXFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-Scopolamine from human M1 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 842.5, ALogP 4.68, HBA 11, HBD 3, PSA 161.76, QED 0.11
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cc2F)C[C@@H]1F
InChIKey: FPTQKVMDYLZDKY-JRHAIEFWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): CNc1cccc(CC[C@H]2C[C@@H](C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC)C2)n1
InChIKey: KVSKKXDISKHHJU-QKLQHJQFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474.58, ALogP 1.72, HBA 7, HBD 3, PSA 126.49, QED 0.42
Compound (SMILES): CN1C[C@@H](F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: JWSHUTKOGLWGNF-ULQDDVLXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 580.57, ALogP 4.97, HBA 6, HBD 2, PSA 94.22, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nccs3)n2)cc1
InChIKey: XWYFZRFVEOMSHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.4, ALogP 2.21, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)C(c2ccccc2C)CN3C(C)C)c1=O
InChIKey: NFPQVNXNEFSIKP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 438.5, ALogP 3.19, HBA 7, HBD 1, PSA 80.36, QED 0.66
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)CC(F)(F)F)CC5)C4)ccc23)c1
InChIKey: NYQYNADZPNWIJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 704.26, ALogP 6.12, HBA 6, HBD 3, PSA 101.62, QED 0.22
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XLOWGRZORHOXSD-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.37, ALogP 3.04, HBA 6, HBD 3, PSA 111.17, QED 0.38
Compound (SMILES): Nc1cc(-c2cn(Cc3ccccc3)nn2)cnc1C(=O)NCC(=O)O
InChIKey: HCXRXHSMBSYKQJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 352.35, ALogP 0.78, HBA 7, HBD 3, PSA 136.02, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)NCc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)c1
InChIKey: RXEJMBCCVXPPDJ-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 = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(OCCCF)cc2)sc1C(=O)O
InChIKey: FHDWYVPAWGFMSX-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 295.33, ALogP 3.56, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: AMMOSDRENOSFIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): CNc1ncc2cc(C)cc(-c3nc4c(Cl)cc(OC)cc4s3)c2n1
InChIKey: LBOTWRQBGVFZHR-UHFFFAOYSA-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 = 98.26 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.87, ALogP 4.92, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: YABRQWMAFHCBFA-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 666.85, ALogP 7.46, HBA 8, HBD 4, PSA 159.23, QED 0.07
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3ccccc3o2)c1
InChIKey: CFJGBKHPUQNSML-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2coc(-c3cccc(C(F)(F)F)c3)n2)n1
InChIKey: VNCAYRMVCOIVPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.35, ALogP 3.6, HBA 7, HBD 1, PSA 97.98, QED 0.71
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCCNC3)cc2F)S(=O)(=O)N1
InChIKey: TVVRYUNNXDVFDY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.41, ALogP 0.64, HBA 5, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-INIZCTEOSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: SEHGCFXLHSVITL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.43, ALogP 6.1, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): C=CCn1c(Oc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: YALGCDWZMPGQCR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 16.16 nM (pChEMBL 7.789999961853027)
Descriptors: MW 499.49, ALogP 3.08, HBA 11, HBD 0, PSA 139.97, QED 0.19
Compound (SMILES): CCc1cccc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: WTCXIWAYPQEHRM-OAHLLOKOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.8, ALogP 2.85, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1
InChIKey: KPLLBBFJDVBKOA-XXOARMOFSA-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 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.51, ALogP 2.13, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CC(O)(C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1)c1cnccn1
InChIKey: AHKYVWUYYMUNDM-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.26, HBA 6, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 956.07, ALogP 4.93, HBA 13, HBD 2, PSA 188.82, QED 0.11