lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTIXYSCCUVKNDA-AAWFDSEJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1001.17
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(F)c1F
InChIKey: FHCTZRIAMYAFMU-IYSWYEEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIKey: WXWANILYYVBEAY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.69, ALogP 3.37, HBA 5, HBD 2, PSA 109.9, QED 0.64
Compound (SMILES): Cc1cc(OCc2cnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCCNC(C)C
InChIKey: NIOCXUWXNFYXKC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) in presence of ATP by Biomol Green Reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.67, ALogP 5.93, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(F)ccc3F)cc2c1
InChIKey: TYZJHTVEGSPKNL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.34, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COC(=O)CCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DFBSLIFNTRUBJA-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 949.16, ALogP 5.71, HBA 8, HBD 4, PSA 183.32, QED 0.06
Compound (SMILES): Cc1cccc(F)c1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: XQKNGHQIIVCADB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccccc1
InChIKey: NSRWQNPVXLFYFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.54, ALogP 4.45, HBA 5, HBD 1, PSA 74.13, QED 0.78
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OBZWBMTWYDLHBX-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: NVADFOLQKVWUEP-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 446.53, ALogP 3.59, HBA 4, HBD 4, PSA 110.87, QED 0.31
Compound (SMILES): Cc1cc(-c2cnc(N)c(OCc3ccnc(C#Cc4cccc(F)c4)c3)n2)cc2c1CCN(C)C2
InChIKey: IKDYGARMELOJMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.56, ALogP 4.54, HBA 6, HBD 1, PSA 77.16, QED 0.43
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CN1C(=O)NC2NC(=O)NC21)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: VKFDKTLQAONPMK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 856, ALogP 5.99, HBA 7, HBD 7, PSA 208.31, QED 0.05
Compound (SMILES): O=C(CCl)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: PEWBVMVLKSBTKF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.76, ALogP 3.47, HBA 3, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CNc1nc(NC(c2ccccc2)c2cccc(S(C)(=O)=O)c2)nc(N2CCN(C(=O)CCl)CC2)n1
InChIKey: YYSSEVWBRCVTPB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of GST-tagged Pin1 (unknown origin) using Suc-AEPF-pNA peptide as substrate incubated for 3 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 530.05, ALogP 2.41, HBA 9, HBD 2, PSA 120.42, QED 0.42
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(-c4ccccc4)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: DVORPRGGJIITEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 576.49, ALogP 8.42, HBA 4, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIKey: CMCXNERVQPNUJQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 626.07, ALogP 4.8, HBA 11, HBD 3, PSA 151.87, QED 0.19
Compound (SMILES): CCCCCCNC(=O)Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIKey: GFUMGURSGKKGNN-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 415.34, ALogP 6.12, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): COCCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIKey: POSRTDRSGVPENK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 612.74, ALogP 2.93, HBA 11, HBD 2, PSA 122.68, QED 0.31
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCCCCCCCN2CCC[C@@H]2CO)c1
InChIKey: MTHQSKHJHGCERD-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.65, ALogP 4.75, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): Cc1ncccc1-c1cnc(NCC2Cc3cc(F)ccc3O2)n2cc(C#N)nc12
InChIKey: NDYGLRJTSMPXDG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.42, ALogP 3.53, HBA 7, HBD 1, PSA 88.13, QED 0.56
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XNEURSCKWYCFQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.59, ALogP 7.97, HBA 6, HBD 4, PSA 104.1, QED 0.1
Compound (SMILES): CC(C)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(Br)c1
InChIKey: BGCLFLOPHUTOJE-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.32, ALogP 4.43, HBA 4, HBD 2, PSA 59.59, QED 0.72
Compound (SMILES): COc1cc2c(-n3ccnc3)ccnc2cc1Cl
InChIKey: RGOXVKQTERWXMC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full-length human cGAS by fluorescence polarization
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 259.7, ALogP 3.08, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): CN1C(=O)C(c2ccc(F)cc2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: MPCHRHKTTYRGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 442.48, ALogP 2.16, HBA 7, HBD 2, PSA 121.52, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2C)ccn1
InChIKey: ICLXSCMSXYRMQH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.44, ALogP 3.11, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: WTXOSXUTKMPEBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 535.67, ALogP 5.56, HBA 7, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: RUKQDBVJHBLZJI-RNANNXKZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1795.54
Compound (SMILES): CCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
InChIKey: CGBGNIVGTFPDSQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.32, ALogP 4.65, HBA 6, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-VQIMIIECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: ZEOJJVNNKQXXTM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl
InChIKey: LZRZVMJEUFPZAD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1534 nM (pChEMBL 9.8100004196167)
Descriptors: MW 658.23, ALogP 5.2, HBA 10, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): CC(CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O
InChIKey: DZPXARBHSNBMCW-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 599.56, ALogP 5.71, HBA 8, HBD 1, PSA 94.92, QED 0.33
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(/C=C/C(=O)O)cc2)n1
InChIKey: RUZZQXRZCOGFTI-KRZKXXONSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 3.96, HBA 6, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SUHXMVFLANNBLT-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.67, ALogP 1.63, HBA 5, HBD 5, PSA 145.5, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCS(=O)(=O)CC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: LTYFUPOHRLLKDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 575.52, ALogP 5.32, HBA 5, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)c2c(NC(=O)c3cccc(COCCOCCOCCOCCOCCOCCO)c3)sc3c2CCC(C)(C)C3)cc1
InChIKey: PRVMQIKBOPERBN-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 726.93, ALogP 5.92, HBA 10, HBD 3, PSA 133.81, QED 0.1
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)cc1
InChIKey: CDTPYTIVZWLZIL-WOJGMQOQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.31, ALogP 2.99, HBA 4, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3cccc(OCC(F)(F)F)c3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: XWZZPZJWEZFAAV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 737.66, ALogP 7.4, HBA 10, HBD 0, PSA 111.64, QED 0.14
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccc[nH]5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: SPXAWPLWWIBCIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 192.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.09, ALogP 3.93, HBA 8, HBD 3, PSA 117.99, QED 0.28
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: KKAGYWXAZQBUBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.6, ALogP 4.9, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)nc21
InChIKey: CBRIFCUXEALQKK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 23010 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.48, ALogP 2.37, HBA 8, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2cccc(c2)CSC1(C)C
InChIKey: CZTOIAMYLKDGSL-NZBWMEQUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1163.49
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(Cl)ccc3OC)cc2c1
InChIKey: YQLKBWUOUBOKRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 375.83, ALogP 4.14, HBA 5, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: DUAIEVYTIKHMGW-LJQANCHMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc(N)c1C#N
InChIKey: PWZGSTGYDFNVFE-DJJJIMSYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.92, ALogP 4.15, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: INCOYXMEAVILNC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 366.37, ALogP 3.18, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)cc(S(N)(=O)=O)c1N
InChIKey: FBAHYCVZGMFKFO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.33, ALogP 1.89, HBA 4, HBD 3, PSA 115.28, QED 0.57
Compound (SMILES): COC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2ccccc2)N1
InChIKey: UHNHVSWGQSLZHA-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.79, ALogP 3.59, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQBJRMKVSFLNCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cc(Br)cc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZWMPXLZQPRTIQF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.35, ALogP 5.5, HBA 2, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCCc2ccccc2)CC1
InChIKey: XNADZPAUJAZRMG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.56, ALogP 2.82, HBA 5, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): COc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NSRCQLLLAOVLQY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)n(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: NQBQNFRHHLPLEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.34, ALogP 3.24, HBA 7, HBD 2, PSA 129.64, QED 0.42
Compound (SMILES): CC#CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: PWKPPMZQJQCLGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.5, ALogP 1.9, HBA 6, HBD 2, PSA 103.45, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccc(CO)c3)nc(N3CCOCC3)c2=O)cc1
InChIKey: CXQPFENVZRMURL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.47, ALogP 1.41, HBA 8, HBD 3, PSA 116.92, QED 0.4
Compound (SMILES): N#CCCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: DPYLAAWAFUMTKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.48, ALogP 2.95, HBA 6, HBD 1, PSA 86.32, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3Cl)CC1)C2
InChIKey: QRNDJFDMVRDZBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 467.99, ALogP 4.45, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)oc12
InChIKey: IYDXDQDVASKZKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 542.55, ALogP 4.56, HBA 9, HBD 3, PSA 145.27, QED 0.29
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cccc2-c2c(O)ccc(C(C)C)c21
InChIKey: MMPDGMULGJOKKO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 29460 nM (pChEMBL 4.53000020980835)
Descriptors: MW 387.48, ALogP 5.45, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: ISRFXEQOQGZVMK-DLOJSMANSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 53.56 nM (pChEMBL 7.269999980926514)
Descriptors: MW 540.53, ALogP 1.34, HBA 10, HBD 0, PSA 150.64, QED 0.4
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(C)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: ALVKYMISBIMZGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.64, ALogP 5.07, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): [11CH3]Oc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-BJUDXGSMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of alpha 1A adrenergic receptor (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cn1cc2cc(-n3cc4ccc(OCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: VNCXJWJZEWVCBN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.87, ALogP 5.53, HBA 6, HBD 0, PSA 61.94, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: GWFHQFQVQIXUKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.32, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.79
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CC(C)CN1CCC[C@@H]1C(=O)NC1CCCCC1
InChIKey: ACOKTWSWWFSZCM-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 252.4, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UHGIVIFLYVOBQX-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1O
InChIKey: WOZAHLQWZKFDRF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 405.89, ALogP 4.68, HBA 5, HBD 4, PSA 94.48, QED 0.47
Compound (SMILES): Cc1cc(OCCCS(=O)(=O)N2CC(C(=O)O)Cc3ccccc32)cc(C)c1Cl
InChIKey: DCTOTXILCQTUAQ-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.95, ALogP 3.82, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C(=O)CSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: MRPJXYQDVWQARU-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.62, ALogP 3.77, HBA 7, HBD 1, PSA 82.97, QED 0.45
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(C#N)c1
InChIKey: OZYKCCAZNWJOIQ-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.4, ALogP 4.67, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)N3CCCC3)C2)n[nH]1
InChIKey: IOYWAYIFAZBIOG-GFCCVEGCSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 319.41, ALogP 1.55, HBA 3, HBD 2, PSA 81.33, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(C)NC(CSCCCCCNC(=N)NCCCc2ccc[nH]2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: WAAOTLYNBYSXOU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at histamine H2 receptor (unknown origin)
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 640.81, ALogP 4.91, HBA 9, HBD 5, PSA 171.47, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: UNEYTOQJBQJNOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.33, ALogP 0.18, HBA 7, HBD 2, PSA 169.78, QED 0.43
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: QMDWBBDTVHAQDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 575.05, ALogP 8.28, HBA 5, HBD 2, PSA 61.8, QED 0.2
Compound (SMILES): CN1CCN(c2cccc(CON)c2)CC1
InChIKey: BOAUXHJPCALCEF-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 221.3, ALogP 0.83, HBA 4, HBD 1, PSA 41.73, QED 0.77
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1Cc1ccccc1
InChIKey: UHGBQENCMLNFDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 263.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.46, ALogP 5.48, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BQOPQIDSZYUUOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BQKQINBATVGHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 251.29, ALogP 2.34, HBA 3, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)cc1
InChIKey: XBXOJERMQKUIMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.6, ALogP 2.86, HBA 6, HBD 0, PSA 78.87, QED 0.53
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IRTYERGYQXEEST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.42, ALogP 3.17, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: NERUJTUWOGQEKO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.66, ALogP 6.69, HBA 4, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: FKUDEUVBYNCMMH-POCWEVLXSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 776.98, ALogP 4.62, HBA 7, HBD 6, PSA 177.42, QED 0.1
Compound (SMILES): CN1C(=O)C(CCNc2ccc(-c3cccs3)cc2)COC12C=CC(=O)C=C2
InChIKey: BBTSHMQXMKZZES-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.5, ALogP 3.71, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: HFMTXWDGXQHQEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.56, ALogP 4.85, HBA 6, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: NEGGKGPBEVRNGQ-FLVZEYGMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 546.99, ALogP 2.66, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@@H](C)c1ccccc1
InChIKey: CDSXXBVEPLHKET-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.49, ALogP 6.05, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3C)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: MWOWDHZENZTEKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.49, ALogP 3.94, HBA 7, HBD 1, PSA 97.23, QED 0.45
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: YZMSPABNYFHEHD-LIRRHRJNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 499.36, ALogP 3.63, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(C(F)(F)F)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: IOTNIAWLDREZPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.4, ALogP 6.71, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIKey: VUCWYXVDAVMLSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.41, ALogP 3.23, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc3ccccc23)[C@H]1NC(C)=O
InChIKey: GYPIBLPFNVFQEZ-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.54, ALogP 3.79, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@H](COC(C)(C)C)CC(C)C)n2)cc1
InChIKey: ANSWJOLJUQEMEM-SFHVURJKSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 42230 nM (pChEMBL 4.369999885559082)
Descriptors: MW 400.53, ALogP 4.22, HBA 7, HBD 3, PSA 101.06, QED 0.58
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1
InChIKey: HGUSMXUDDLWABL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 377.47, ALogP 2.19, HBA 6, HBD 1, PSA 90.29, QED 0.86
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Sc2c(F)cccc21)OC1=Cc2ccccc2Sc2c(F)cccc21.[Na+]
InChIKey: SUKIQPXQAAYGKX-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JTDDNPSOEAGHDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 2.38, HBA 7, HBD 0, PSA 73.66, QED 0.71
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CC#N
InChIKey: AIJDYIDNXVGOGC-MFKMUULPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.41, ALogP 2, HBA 10, HBD 1, PSA 143.38, QED 0.71
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCF)c(=O)c3ccccc32)cc1Cl
InChIKey: BUKJWDQBEHMQSS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.84, ALogP 2.44, HBA 7, HBD 1, PSA 91.56, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3occc3c2)[C@H]1NC(C)=O
InChIKey: OLDVQXNCRLREGH-KSEOMHKRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 3.38, HBA 5, HBD 3, PSA 100.8, QED 0.58
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CS(C)(=O)=O)c4)c3n2)C1
InChIKey: OSRQRHWXMUCKTI-OYLFLEFRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.57, ALogP 3.67, HBA 11, HBD 2, PSA 144.65, QED 0.32