lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(-c3ccc(F)cc3)ncc2c1O
InChIKey: CJYBMWUWTIHGAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.27, ALogP 3.76, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-JKSFWZLDSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(CC(N)=O)nn3)CC2)nc2sccc12
InChIKey: HRRQAIAGMWKZHP-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 543.66, ALogP 3.79, HBA 11, HBD 2, PSA 147.87, QED 0.3
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccncc4Cl)c3Cl)cn2)CC1
InChIKey: YMGIIIVXLWICKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 146.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(CNS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: QDPLQCVERBPKHL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 571.61, ALogP 2.94, HBA 8, HBD 3, PSA 143.95, QED 0.3
Compound (SMILES): CC(C)(Sc1ccncc1Cc1ccc(C#N)c2ccccc12)C(=O)O
InChIKey: MAANCQSPFAIFBT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.45, ALogP 4.65, HBA 4, HBD 1, PSA 73.98, QED 0.67
Compound (SMILES): COc1ccc2cc(-c3cccs3)ncc2c1O
InChIKey: PXZXQUWRELTGLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 20990 nM (pChEMBL 4.679999828338623)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COCCOc1cc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: GXHXSWUSAUPXII-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 1, PSA 92.53, QED 0.68
Compound (SMILES): C[C@@H]1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(OCC#N)c3c21
InChIKey: PRCAEWCHTPOBMT-ZETCQYMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length his-tagged human recombinant cGAS extracted from Escherichia coli BL21 (DE3) incubated for 3 hrs by rapidfire 365 mass spectrometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.19, ALogP 3.15, HBA 3, HBD 2, PSA 77.91, QED 0.88
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-c2ncon2)c1
InChIKey: LIHWSYUGQWXXBX-ZJSXRUAMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.54, ALogP 4.63, HBA 6, HBD 0, PSA 71.7, QED 0.58
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: DLINKHARPOJPKX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.47, ALogP 2.99, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): O=C(O)C/C=C/Cc1c(O)ccc2c1OC(c1csc3ccccc13)CC2=O
InChIKey: ODWCZHRKVIGPQU-DUXPYHPUSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.45, ALogP 4.89, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CC(C)(C)CC(C)(C)Nc1nc2ccccc2c2c(C#N)c(N)nn12
InChIKey: NSBUKTFJQWGTAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z-LYTE kinase assay
Measurement: IC50 = 165.38 nM (pChEMBL 6.78000020980835)
Descriptors: MW 336.44, ALogP 3.96, HBA 6, HBD 2, PSA 92.03, QED 0.75
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3cnnc3c2c1
InChIKey: BEMKSNQKXGDSBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 5.08, HBA 7, HBD 2, PSA 95.65, QED 0.43
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5ccc(OCCN6CCOCC6)nn45)c(C)cc3F)cc(C(C)(C)C#N)c2)cn1
InChIKey: PAFIGBIGZBXCGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 646.73, ALogP 4.84, HBA 10, HBD 1, PSA 122.6, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccn1
InChIKey: OETCTWMUHSSAQE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.34, ALogP 3.86, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YNAXEQZRZYFALS-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 86290 nM (pChEMBL 4.059999942779541)
Descriptors: MW 473.51, ALogP 5.06, HBA 8, HBD 1, PSA 116.09, QED 0.19
Compound (SMILES): Nc1nc2c3ccccc3nc(-c3cccs3)n2n1
InChIKey: XMSOXVWUIFQNHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant Adenosine A1 receptor assessed as inhibition constant
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 267.32, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-n2nccn2)c1
InChIKey: XBPCRHBKTGGYRS-PXDATVDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 4.16, HBA 6, HBD 0, PSA 63.49, QED 0.61
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISOKLYNDFHIXRI-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 729.98, ALogP 7.32, HBA 7, HBD 4, PSA 151.72, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@@H]1CCC[C@@H]1O
InChIKey: WWPOEYSMJNVVFH-CCBSUOHASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 782.38, ALogP 8.24, HBA 10, HBD 2, PSA 122.41, QED 0.11
Compound (SMILES): CCOC(=O)c1nc2ccc(Nc3cc(C)[nH]n3)nn2c1C#Cc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C
InChIKey: TUVSRBXOEIFKSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 667.65, ALogP 6.15, HBA 10, HBD 3, PSA 144.12, QED 0.14
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cccc5ccccc45)c3Cl)cn2)CC1
InChIKey: BXSOOOACJGEHPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 332.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.06, ALogP 6, HBA 6, HBD 2, PSA 84.14, QED 0.35
Compound (SMILES): O=C(O)/C=C/Cc1cccc2c1OC(c1cccs1)CC2=O
InChIKey: UOTHWHNOYBZCPH-KRXBUXKQSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.36, ALogP 3.64, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UAYVXKRGSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): Cc1cccc(CNC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIKey: MVOCMEQAGKGSRR-UHFFFAOYSA-N
Target: D-dopachrome decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P30046
Assay: Non-competitive inhibition of DDT (unknown origin) using pyruvic acid as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.34, ALogP 3.52, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=S)Nc3ccc(Cl)cc3)s2)cc1OC
InChIKey: DTRXOZYAVXYWSE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 515.02, ALogP 5.06, HBA 8, HBD 3, PSA 102.33, QED 0.29
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@]3(C)CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JQZMQYPKCGQJCI-KGYPQYPISA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 534.61, ALogP 6.76, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TXJZEKPCXWIXIY-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4nc(C)oc4c3)n2)cn1
InChIKey: JFECRFPMTKITSI-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 349.35, ALogP 2.67, HBA 8, HBD 1, PSA 109.06, QED 0.61
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)Nc3ccc(C(=O)NO)cc3)c3nnc(C)n3C2S1
InChIKey: ANEIGZBWQSTBKO-NBPOQWHHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 537.05, ALogP 5.09, HBA 8, HBD 3, PSA 121.5, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nc3ccccc3s2)cc1OC
InChIKey: AUVIIOPHERDTGG-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.44, ALogP 4.36, HBA 6, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(=O)(=O)C3CC3)CC2)cn2ccnc12
InChIKey: NLOSUQAYLIRBGX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 582.63, ALogP 3.99, HBA 8, HBD 2, PSA 117.93, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)ncc2c1O
InChIKey: DRMUCUQFJPKEBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)n2nc(C3(C(=O)NC4CCCC4)CC3)nc12
InChIKey: RPANJRSUUFSQJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D using radioactively labelled cAMP and cAMP as substrate incubated for 1 hrs by luminescence based analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.5, ALogP 3.7, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): O=C(N1CC2(CC(Cc3n[nH]cc3C(F)(F)F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIKey: KICZZPGQXSVJKA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 2-arachidonoylglycerol as substrate assessed as reduction in substrate hydrolysis by measuring arachidonic acid formation preincubated for 15 mins followed by substrate addition and measured after 30 mins by triple quadrupole mass spectrometric analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 475.52, ALogP 3.61, HBA 5, HBD 1, PSA 82.94, QED 0.73
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1cc3ccccc3s1)CC2=O)C(=O)O
InChIKey: LFVRCMBYIHNXBI-UKTHLTGXSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 378.45, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3Cc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: PUZZWRPQBVSLOP-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 468.54, ALogP 4.11, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZTCMDCXDOOZYSS-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 732.96, ALogP 7.88, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): C/C(=C\Cc1c(O)ccc2c1OC(c1ccsc1)CC2=O)C(=O)O
InChIKey: XFJPLCRBVMKGOV-WTDSWWLTSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.39, ALogP 3.73, HBA 5, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Cc4ccccc4)c3Cl)cn2)CC1
InChIKey: PVZAYTRLUIAGJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.03, ALogP 4.78, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CCN(CC(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: ZRDOBNBWCPVRPC-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 359.42, ALogP 3.15, HBA 2, HBD 1, PSA 39.34, QED 0.91
Compound (SMILES): NC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: XORBKBNTVBCDLK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.16
Compound (SMILES): Cc1cc2nc(-c3n[nH]cc3Nc3ncnc4sccc34)[nH]c2cc1C
InChIKey: BABBQEZTTAXIQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 361.43, ALogP 4.32, HBA 6, HBD 3, PSA 95.17, QED 0.44
Compound (SMILES): CC1=C[C@@H]2[C@@H](C[C@@]2(Br)S(=O)(=O)F)N(C)C1=O
InChIKey: OLKGEVGQDDMAMQ-ZXFLCMHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.16, ALogP 1.18, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3cccc4ccccc34)n3c(n2)nc2ccccc23)cc1OC
InChIKey: LICXBSVIODZCBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 431.5, ALogP 6.39, HBA 5, HBD 0, PSA 48.65, QED 0.32
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: OJVFFHDJPZSTMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 316.33, ALogP 2.97, HBA 5, HBD 4, PSA 110.96, QED 0.41
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccccc2F)n1
InChIKey: ZDCHDHYSTSFAJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.8, ALogP 2.79, HBA 8, HBD 0, PSA 109.98, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)(C)C
InChIKey: LWEOWFCXPNNQPT-XFDPCYLGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 632.81, ALogP 1.68, HBA 8, HBD 3, PSA 157.88, QED 0.34
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: MXYBNXYHBVXAIP-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(C#N)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: DTYSJAOIJIRRFR-IAPIXIRKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 2.89, HBA 8, HBD 0, PSA 83.52, QED 0.71
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(C)ccc4O)CC3=O)ccc21
InChIKey: UCIWRXHRLYANIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.24, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: MZXWQBAUUFUOJI-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.36, ALogP 4.37, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Br
InChIKey: LVUPQWLFHZGWCB-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 35.33 nM (pChEMBL 7.449999809265137)
Descriptors: MW 415.2, ALogP 5.38, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.O=C(O)C(=O)O
InChIKey: NQJYKXVYCZYMRQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin) assessed as dissociation constant
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 553.59, ALogP 5.18, HBA 6, HBD 2, PSA 82.72, QED 0.28
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)F
InChIKey: RPTBVGXQVPBFRX-QPPQHZFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 237.23, ALogP 0.37, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)NCC(c2cccc(F)c2)N(C)C)cc1
InChIKey: OOFJQJYCXDALJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.45, ALogP 3.28, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: LRUYGEXNBHDKLC-OYKKKHCWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 638.68, ALogP 2.63, HBA 11, HBD 4, PSA 184.86, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: TXOVAAQIXIVLDK-DHDCSXOGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.39, ALogP 2.45, HBA 8, HBD 0, PSA 134.97, QED 0.31
Compound (SMILES): O=C(Nc1ccncc1C(=O)NC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: WSEOYIWTAJSNQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.46, ALogP 3.64, HBA 6, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2nccs2)c1C
InChIKey: KVYNEQPMOPZNAK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.36, ALogP 2.13, HBA 7, HBD 2, PSA 94.31, QED 0.85
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2c(C)cc(C)cc2C)c1C
InChIKey: DCQAMSHAENLERK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.43, ALogP 3.6, HBA 5, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZELMUVWUIUWGDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.45, ALogP 4.62, HBA 4, HBD 1, PSA 87.82, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(OC4CCNCC4)ncnc23)c(F)c1
InChIKey: GWSUYKQREQVNBI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 407.49, ALogP 3.03, HBA 7, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LGZBGDZAGKGAEL-LFYBBSHMSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 61.67 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.31, ALogP 5, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CN(Cc1ccccc1F)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JGKCVBRQINFIMA-LSCFUAHRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 assessed as inhibition constant
Measurement: Ki = 0.318 nM (pChEMBL 9.5)
Descriptors: MW 583.79, ALogP 1.1, HBA 12, HBD 5, PSA 209.82, QED 0.18
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1B(O)O)C(=O)NCc1ccccc1
InChIKey: PZPLTWPXLXBYJL-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.73
Compound (SMILES): Cc1cc2nc(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)[nH]c2cc1C
InChIKey: RVQGZTVEWFXFAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.38, ALogP 3.58, HBA 5, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4cccc(Cl)c4Cl)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: GTRAMRYQQLJARS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 631.88, ALogP 8.06, HBA 6, HBD 1, PSA 130.96, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: IRNIDRGFEHENJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 589.67, ALogP 7.87, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(C(=O)OC(C)(C)C)C2
InChIKey: LBCMPQRVFIWKDR-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 594.5, ALogP 7.45, HBA 6, HBD 2, PSA 109.44, QED 0.22
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S
InChIKey: CEDBVFKAMWJMNJ-MSTPFNHUSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 472.03, ALogP 6.24, HBA 4, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CMHNHYFPGCADPY-NYYWCZLTSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 23.81 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cc(-n2cccc2CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: SVUZWKKSPKPLEO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 597.15, ALogP 4.54, HBA 10, HBD 3, PSA 116.65, QED 0.24
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BBDCFVIVCWDRRA-XHPQRKPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 577.68, ALogP 3.84, HBA 8, HBD 0, PSA 104.3, QED 0.37
Compound (SMILES): N[C@H]1CC[C@@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-BETUJISGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2OC)CC1
InChIKey: XCURSDMHYLVULM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835H mutant (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.59, ALogP 4.5, HBA 9, HBD 1, PSA 84.23, QED 0.41
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: ACKGGHBSOPOXRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): CC(C)(C)OC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: NHRFEXZIAQNJJL-PZIPIOTPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 2741 nM (pChEMBL 5.559999942779541)
Descriptors: MW 687.76, ALogP 2.49, HBA 9, HBD 3, PSA 163.87, QED 0.3
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@@]2(Br)S(=O)(=O)F
InChIKey: XDMFJTYFGVAFRI-UEYSZJFGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14020 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.12, ALogP 1.09, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): O=C(O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: OLRNKVJFIXHRGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.14
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3C(=O)c4ccccc4C3=O)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: TZSQNOFUQYTFGP-UKWGHVSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.51, ALogP 2.91, HBA 10, HBD 4, PSA 181.62, QED 0.21
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: ZFZJEXDFXJOPDZ-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(NC(=O)c4cc(O)c(O)c(O)c4)cc3)C2=O)CC1
InChIKey: AIPPGPLQRFIIHV-GRSHGNNSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 576.61, ALogP 1.2, HBA 11, HBD 4, PSA 184.86, QED 0.29
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CC4(CCN(CCCF)CC4)C3)ccc12
InChIKey: AIDFXUXYEVBEFF-KCWPFWIISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.62, ALogP 5.52, HBA 4, HBD 0, PSA 36.02, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC[C@@H]3CCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UEZBPRKUDDZAEV-FMISNLGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 552.89, ALogP 7.07, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CC#CC(=O)Nc1cc(Nc2nccc(-c3ncc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VVRHLAWPFHDHOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.62, ALogP 3.81, HBA 9, HBD 2, PSA 99.92, QED 0.33
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccc(F)cc2)n1
InChIKey: BJADJOFIXMFPRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 by fluorometric assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.8, ALogP 2.79, HBA 8, HBD 0, PSA 109.98, QED 0.26
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(C(=O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: JDWFHMHYEZCJSE-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 234.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 624.82, ALogP 6.73, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): COc1cc(-c2cncc3c2oc2cc(N4CCN(C)CC4)ccc23)cc(OC)c1OC
InChIKey: HDIQEIXWPQIMAU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.51, ALogP 4.43, HBA 7, HBD 0, PSA 60.2, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: IVOJSJXWPDQAPZ-OCBOALCKSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 517.53, ALogP 6.54, HBA 4, HBD 1, PSA 57.61, QED 0.24
Compound (SMILES): CCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OLOHOHYWMHALFH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 561.66, ALogP 5.67, HBA 8, HBD 0, PSA 79.29, QED 0.3
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: KZONZWZPIQOCRX-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 4444 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.44, ALogP 3.67, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)SC1=S
InChIKey: LRPYIBQOFAOKIJ-MSTPFNHUSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.58, ALogP 6.61, HBA 4, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12
InChIKey: VBUAEXPIFRASGV-HFZDXXHNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)C1CCCN(C)C1
InChIKey: DUJVRZBXBXDRHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 526.65, ALogP 4.51, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Cl)cccc21
InChIKey: ZQYWGJNAMZPUPH-CQOQZXRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.05, ALogP 3.53, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)F)[C@@H]2c2c(Br)cccc21
InChIKey: HGKNGDPBRUCUOZ-NQMVMOMDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.17, ALogP 1.72, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): c1nc(Nc2c[nH]nc2-c2nc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc[nH]c2n1
InChIKey: ONVBGJGFXCTJOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.49, ALogP 2.68, HBA 8, HBD 4, PSA 132.66, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)CO)c2C)c(C)c1
InChIKey: OSUJKRUCFIUDMA-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.4, ALogP 2.68, HBA 5, HBD 3, PSA 92.42, QED 0.76