lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc3[nH]cnc3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: WVMIZDJLFCYPDW-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CC1CCCCC1
InChIKey: XTOIMOFOZJHBAT-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.45, ALogP 6.14, HBA 3, HBD 1, PSA 56.41, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: KZRBNNOHNRRRBN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 262.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.58, ALogP 3.15, HBA 7, HBD 2, PSA 122.79, QED 0.45
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIKey: GNZBSFZSEVABTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 421.46, ALogP 3.77, HBA 5, HBD 1, PSA 48.83, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: KURXOCCGNUNSIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.75, ALogP 6.71, HBA 9, HBD 2, PSA 128.57, QED 0.16
Compound (SMILES): O=C(O)c1ccc(OCC(=O)c2ccc(O)cc2)cc1
InChIKey: NHVMZVURSFTQHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.26, ALogP 2.35, HBA 4, HBD 2, PSA 83.83, QED 0.82
Compound (SMILES): CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(C)=O)C(=O)O)C(=O)O)cc1
InChIKey: KVGCVMWVDWVZMN-CPFYJJDLSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1a NS4B
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 641.8, ALogP 5.44, HBA 7, HBD 4, PSA 167.3, QED 0.06
Compound (SMILES): O=C(Nc1ccc(Br)nc1)[C@@H]1C2CCC([C@H]1C(=O)OCCC1CCNCC1)C21CC1
InChIKey: ZDRZOAYNFYJPSF-OTGCGEFBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.42, ALogP 3.77, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: KFPSHECGQIXYEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.37, ALogP 1.66, HBA 7, HBD 4, PSA 169.32, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)C1
InChIKey: XQQOFBWNXPTVPQ-UHFFFAOYSA-N
Target: Uridine diphosphate glucose pyrophosphatase NUDT14 (SINGLE PROTEIN), Homo sapiens
UniProt: O95848
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT14 (1 to 222 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.46, ALogP 1.48, HBA 7, HBD 1, PSA 93.17, QED 0.83
Compound (SMILES): COCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: YYSRLCAYZIFUDC-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 864.04, ALogP 7.95, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-OAQYLSRUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(Cl)c(Cl)c3)c2)cc1O
InChIKey: XCYJOCADISKZJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.21, ALogP 5.2, HBA 4, HBD 3, PSA 82.45, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1Nc1ccc(Cl)c(Cl)c1)c1cc(=O)[nH]c2ccccc12
InChIKey: WRCNXQISESHDOU-RBUKOAKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.31, ALogP 4.6, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(Cl)cn1
InChIKey: OOYJNUNOVRCHJZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.79, ALogP 3.34, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-VFLUMXDPSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.06
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: LHLVOYSHFAXCES-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC11 transfected in HEK293T cells using Ac-ETDKrnyr-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.66, ALogP 6.47, HBA 3, HBD 2, PSA 44.37, QED 0.22
Compound (SMILES): CCOc1cc2nc(C3(OC)CC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: XXVFPMARFVFJAD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.4, ALogP 3.95, HBA 6, HBD 1, PSA 77.75, QED 0.65
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: OSPVLGGLXZVWMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): N#Cc1ccc(OCC(=O)c2ccc(O)cc2)cc1
InChIKey: VLUGTJFYQBHOJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 253.26, ALogP 2.53, HBA 4, HBD 1, PSA 70.32, QED 0.85
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: ZRIDICSQDPQVEH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIKey: POLMPBCLMHYLAG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 514.39, ALogP 3.53, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): Cn1cnc(-c2cccc(C(N)=O)c2)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: CUALDSZSVUZWJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.36, ALogP 2.18, HBA 5, HBD 2, PSA 99.24, QED 0.76
Compound (SMILES): [N-]=[N+]=NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: HDNLJOYWAJIUHZ-PRZWDFDDSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Binding affinity to human DC-SIGN CRD (264 to 399 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 897.79, ALogP -10.59, HBA 27, HBD 16, PSA 464.74, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(Cc2ccco2)C(=O)c2ccccc2F)cc1
InChIKey: OTLUNAHZJBQXOD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 557, ALogP 5.64, HBA 6, HBD 1, PSA 105.92, QED 0.27
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3cccnc3c2)cc1
InChIKey: HBSJVOMSIGTTCP-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 forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC1COP(=O)(Oc2cc(O)c3c(=O)c(O)c(-c4cc(O)c(O)c(O)c4)oc3c2)OC1
InChIKey: NDVMECTXGSLZNF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.31, ALogP 3.16, HBA 11, HBD 5, PSA 176.12, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: MVHZKKMVFHWFGD-LRGYGIHKSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.39
Compound (SMILES): CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)nc(C)nc12
InChIKey: PRVGJMINXGLWIU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 339.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3-c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RBFKRQHNIKFHRC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 848.98, ALogP 9.9, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C(NCC1CCCO1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: OJHDWCIFNXAEJX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.42, ALogP 3.46, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)c3)nc3ccccc3c2[nH]1
InChIKey: VQPZADYRXGIIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 609.86, ALogP 10.15, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-LHAREUDBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1030.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2cccs2)s1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: SGRWAAGARHSFOV-ABYGYWHVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 648.25, ALogP 6.36, HBA 7, HBD 2, PSA 105.54, QED 0.11
Compound (SMILES): Cc1nc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(C)c(C)c1O
InChIKey: ALFPTVYCOSMDFS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3 (unknown origin)
Measurement: IC50 = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.83, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: QSCNEPJIZHYDFO-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.55, ALogP 5.66, HBA 5, HBD 3, PSA 80.04, QED 0.26
Compound (SMILES): Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(Oc3ccccc3)cc2)o1
InChIKey: CQJHFWQWNBJTKM-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.37, ALogP 3.09, HBA 6, HBD 2, PSA 86.2, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIKey: IZKFAPNFNHHLHL-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in CHO cells assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.35, ALogP 3.44, HBA 4, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): O=C1CCN(C(=O)C2CN(c3ccc(Cl)c(Cl)c3)CCN2C(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIKey: QCBNVFQVCFCEKC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.41, ALogP 3.36, HBA 5, HBD 1, PSA 93.79, QED 0.56
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LGVKBNNYDKZNJV-SFHVURJKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 641.65, ALogP 1.32, HBA 11, HBD 5, PSA 194.77, QED 0.1
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3o2)cc1
InChIKey: VPVUXXFIUQSMGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.39, ALogP 2.4, HBA 5, HBD 3, PSA 96.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C)(C)[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ADCWPWCKSZZVFN-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 520.63, ALogP 1.48, HBA 5, HBD 3, PSA 133.04, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: CVHOFKDUBKHCEG-OJVAIYOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 955.21, ALogP 3.76, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): CCCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WBCULXOYRRYFJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.6, ALogP 3.4, HBA 7, HBD 2, PSA 122.79, QED 0.43
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIKey: KJCBPMZATABWBO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 514.39, ALogP 3.53, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): CC1(C)CCC(N)CC1.Cl
InChIKey: YKJQPGPTKYUTHU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus matrix protein 2 expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 127.23, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4Br)s3)cc2)S1
InChIKey: XMOLSPOXRUYWCP-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 533.45, ALogP 5.17, HBA 8, HBD 2, PSA 101.05, QED 0.26
Compound (SMILES): CCN1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: GKXBSZQJUPTJLA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): C=CS(=O)(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: CNIYGLSAPQPUEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 495.56, ALogP 3.25, HBA 9, HBD 1, PSA 117.46, QED 0.36
Compound (SMILES): CCn1cc2c(Cl)c(-c3c[nH]c4cc(CN5CCNCC5)c(C)nc34)ccc2n1
InChIKey: JXJIDFCLJHWNQX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.94, ALogP 3.97, HBA 5, HBD 2, PSA 61.77, QED 0.54
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: VBOIVBUEVOPSKZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 572.49, ALogP 3, HBA 6, HBD 2, PSA 97.98, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: DDAKHSPNQQCYHZ-LHAREUDBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1030.06
Compound (SMILES): CNCCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: QWLVEJYZSWVGFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCCNC(=O)CN1CCOc3cc(N(CCC#N)C(=O)CCl)ccc31)c1nnc(C)n1-2
InChIKey: IEXUFNUFUSSKQI-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in HEK293T cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 804.8, ALogP 5.98, HBA 11, HBD 2, PSA 157.84, QED 0.11
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2c[nH]nn2)C1)c1c[nH]nn1
InChIKey: WWZVPBNDHMCDEG-HRUHZFIUSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 837.83, ALogP 1.64, HBA 14, HBD 9, PSA 299, QED 0.05
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2cccnc2)n1
InChIKey: GFSPKPMSNLOALV-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cccc(F)c1)c1cc(Cl)ccc21
InChIKey: FOGUMZJVKHHJKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.77, ALogP 4.15, HBA 4, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: GXOJOLCVOSVXPG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.5, ALogP 4.2, HBA 6, HBD 0, PSA 66.88, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: LYIYERPQBFVRLU-AULMYGDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.66, ALogP 1.76, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: MIRJJEKZBUGVSR-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 2559.98
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CCCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: PWPPBCKSBPSWSL-MHUYZAHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 957.23, ALogP 4.01, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(NC(C)=O)cc2)CC1.[I-]
InChIKey: NSBYTJJONHCAJC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 262.38, ALogP 1.93, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SDZYFQORRBWBQC-JDRSWYILSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1237.31
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: DOHHDZIJOCPQQQ-QPXUXIHVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 509.61, ALogP 0.07, HBA 6, HBD 5, PSA 167.85, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCNCC1
InChIKey: CDWDPWNPTCKJNW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.48, ALogP 3.85, HBA 6, HBD 1, PSA 75.67, QED 0.48
Compound (SMILES): CC[C@@H](c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: RCTPSBHAYNEWDI-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 325.44, ALogP 3.1, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Nc1ncc(Cl)nc1Cl
InChIKey: AMRVETKYGCRGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to C-terminal 6His tagged full length SHP2 (1 to 528 residues) (unknown origin) transfected in Escherichia coli BL21(DE3) RIPL cells assessed as dissociation constant by ITC analysis
Measurement: Kd > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 163.99, ALogP 1.37, HBA 3, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(NC4CCNC5(CC5)C4)c3n2)cn1
InChIKey: WIEMTKSOPFKCTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.42, ALogP 4.41, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCN)cc3)nc3ccccc3c2[nH]1
InChIKey: IFCLXIVBERZMJT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.55, ALogP 5.85, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): CN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: PGRXOQYVDWCZAG-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.45, ALogP 3.37, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1cc(-n2ncc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)n2)ncc1C#N
InChIKey: JVTSOAPPUSBKRI-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.48, ALogP 1.97, HBA 9, HBD 1, PSA 108.96, QED 0.63
Compound (SMILES): O=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIKey: HGBZXSNMVHWBAH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 324.28, ALogP 0.71, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): C[C@H](CCc1nn[nH]n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: FIOLYSGEFAJCLB-PMKIZEJYSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.58, ALogP 4.92, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: SDRJINFTNMMSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.29, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: GXCQJIMAEGVAIT-NXWNEQKCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 291.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 575.67, ALogP 0.55, HBA 7, HBD 5, PSA 188, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: CLLGKLVFOGJBIA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 310.4, ALogP 2.27, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccc(F)cc12
InChIKey: UHVDCJABHZQWDV-MOPGFXCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.38, ALogP 3.85, HBA 6, HBD 4, PSA 146.23, QED 0.27
Compound (SMILES): CO[C@]1(C)CC[C@@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: PJXASAHBKOYFLH-POXDGNKASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 904.15, ALogP 10.1, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: BVFKJADUIVBFKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 8443.5 nM (pChEMBL 5.070000171661377)
Descriptors: MW 578.08, ALogP 7.41, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnc5[nH]ccc5c4)cc3)cc2)n1
InChIKey: ATTQQXUBQXXJTH-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 375.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccncc3)nn2)cc1
InChIKey: SFHMQCAAEQWIRX-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 592.72, ALogP 3.1, HBA 9, HBD 2, PSA 139.54, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: NPYPXVMPLKWEGQ-GASCZTMLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 508.57, ALogP 2.44, HBA 8, HBD 1, PSA 128.31, QED 0.61
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: QSEOIYXMUSGKEE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 677.81, ALogP 8.2, HBA 7, HBD 2, PSA 105.68, QED 0.15
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1Cl
InChIKey: GBDFBBFRUYAMGL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 76390 nM (pChEMBL 4.119999885559082)
Descriptors: MW 436.91, ALogP 5.78, HBA 3, HBD 2, PSA 46.28, QED 0.42
Compound (SMILES): CCCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: YNGHKLKPPCMDPM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 119.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.49, ALogP 3.81, HBA 7, HBD 2, PSA 119.13, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCc3ccccc3)c2)c(=O)n(-c2cccnc2)c1
InChIKey: PUDFTLRNHLQJHN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.96, ALogP 6.67, HBA 5, HBD 0, PSA 67.91, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1
InChIKey: DLKPYSMNPQUPCG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 396.49, ALogP 2.21, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LLGCHYSXNQYQPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.2, ALogP 6.11, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: CXFMWEHUGNMXFC-FWEOMDSASA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 835.81, ALogP 2.22, HBA 14, HBD 8, PSA 283.46, QED 0.07
Compound (SMILES): COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1OC
InChIKey: MADQGYJMIQMCEX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 3.37, HBA 8, HBD 3, PSA 146.47, QED 0.38
Compound (SMILES): CCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)c3[nH]c(=O)n(-c4cccnc4OC)c3n2)cn1
InChIKey: GUMHZCBUHIIKRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using acetylated luminogenic substrate incubated for 10 mins by ultra-glo recombinant firefly luciferase based luminescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 556.54, ALogP 2.02, HBA 11, HBD 4, PSA 186.24, QED 0.15
Compound (SMILES): CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: PDWSLOFONLBZMC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 211.31, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(CCn4nc5ccccc5n4)nn3)cc2)CCOCC1
InChIKey: SQBCWKSXQNCFJE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal 6xHis-tagged recombinant MMP-13 (104 to 274 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 pLys S cells using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 497.54, ALogP 1.08, HBA 11, HBD 2, PSA 154.12, QED 0.28
Compound (SMILES): c1ccc2c(CCC3NCCc4cc5c(cc43)OCO5)c[nH]c2c1
InChIKey: RDXMDXMIRYUJMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H] dopamine from DAT in HEK293 cells incubated for 1 hr by topcount plate reader analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 320.39, ALogP 3.72, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cc3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: DLEVTVJIEUZSLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 576.66, ALogP 4.42, HBA 5, HBD 5, PSA 162.83, QED 0.18