lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C[C@H]2CN3C[C@]4(O)[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
InChIKey: AWGYFEUBGYGPIC-XYFQLPCYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 586.64, ALogP 3.28, HBA 9, HBD 1, PSA 99.16, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIKey: HYGQREVKAZBQEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.55, ALogP 2.48, HBA 7, HBD 2, PSA 109.46, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3ccc([C@@H](CC(=O)O)C4CC4)cc3)nc2OCCC(F)(F)F)c1
InChIKey: SBMJHYCVGXVXJA-NRFANRHFSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.51, ALogP 6.17, HBA 6, HBD 1, PSA 90.77, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc(C)c1O
InChIKey: SBPRNAZJEHULEN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.51, ALogP 3.93, HBA 7, HBD 2, PSA 91.99, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)c2ccc(O)c(O)c2o1
InChIKey: RZBBRKRHUMTJTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 7048 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): C#CCNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NECFDNDZCZSPAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.27, ALogP 1.18, HBA 8, HBD 4, PSA 141.74, QED 0.15
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIKey: PWOGXMATVVKZOA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.47, ALogP 6.2, HBA 3, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): CC(=O)NCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: WOSSLIVUMSABFR-XDHOZWIPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 4.15, HBA 5, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccncc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: HFXNHAAKPNGZAC-UAPYVXQJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.56, ALogP 4.4, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): CC(=O)NCCNCc1ccc2oc(-c3cccc(-c4ccccc4)c3C)cc(=O)c2c1
InChIKey: CUVPSRMKNYEUEU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.52, ALogP 4.66, HBA 4, HBD 2, PSA 71.34, QED 0.42
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCO)CC1
InChIKey: RATYCEWVKCGROT-QJFVFMSBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.47, ALogP 2.96, HBA 3, HBD 3, PSA 44.29, QED 0.72
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3OCC)CC2)c(=O)c2ccccc12
InChIKey: NOPJRBAXASYGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.62, ALogP 2.19, HBA 9, HBD 1, PSA 106, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: HAOLRCRJYFNPLW-QWRGUYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 666.61, ALogP 4.49, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): COCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: OWCXPVJORVOLFB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.34, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): c1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3CCOC3)ns2)cc1
InChIKey: ZRCNRJXRDSAWJV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.56, ALogP 5.52, HBA 9, HBD 1, PSA 82.05, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: BFVDADHQVKHTRX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.27, ALogP 4.48, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cn1nc(C(=O)N[C@H]2CC[C@H](O)CC2)c2cc(NCc3cc(F)c(F)cc3S(C)(=O)=O)ccc21
InChIKey: SIDMTYKVOSBINB-KOMQPUFPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.55, ALogP 2.9, HBA 7, HBD 3, PSA 113.32, QED 0.46
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCC2
InChIKey: DCBLNBONYFCZBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.55, ALogP 6.1, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CNC(=O)c1ccc2c(c1)N(c1cnc(OC)c(NS(C)(=O)=O)c1)CCO2
InChIKey: MEIHOKJVVRSJJZ-UHFFFAOYSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.44, ALogP 1.35, HBA 7, HBD 2, PSA 109.86, QED 0.79
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1-c1cccc(N)c1
InChIKey: KHMPKEFLQJSVSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.55, ALogP 4.9, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@@H](c1ccccc1)C2
InChIKey: DGZJSAYDKDDZNL-CVEARBPZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 284.4, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JNRNVNFKOMYBOD-GXUZKUJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 613.72, ALogP 5.94, HBA 5, HBD 5, PSA 138.56, QED 0.08
Compound (SMILES): O=C(O)CSc1ncnc2c1ccn2Cc1ccccc1
InChIKey: RTURLJCOZHLJMR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.36, ALogP 2.66, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCCC2CCCNC2)cn(Cc2ccccc2)c1=O.Cl
InChIKey: PHRZXCDKCLTXMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.52, ALogP 1.77, HBA 5, HBD 3, PSA 92.23, QED 0.58
Compound (SMILES): CCCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: WBSXMILZDBUIJQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)Oc1cccc2ccccc12
InChIKey: GTLTVBNVOHZJHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 280.26, ALogP 4.4, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC[C@H](NC(=O)c1nc2ccccc2s1)C(=O)O
InChIKey: KTUVKFWKEFPNLW-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphavbeta3 expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen preincubated for 20 mins followed by phosphatase substrate addition and measured after 1 hr by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.61, ALogP 3.15, HBA 7, HBD 4, PSA 133.31, QED 0.3
Compound (SMILES): Cc1c(COc2ccc3cc(CNC(C)(C)C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PVNPIHCJBGVYRP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.59, ALogP 6.12, HBA 5, HBD 2, PSA 77.02, QED 0.31
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3
InChIKey: RNDNBGULZNCSNB-UMKOAGHJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](N5CCOCC5)C4)cc(C)nn23)cc1OC
InChIKey: HACYZIXCIUJLCE-LJQANCHMSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.54, ALogP 2.94, HBA 8, HBD 0, PSA 64.36, QED 0.61
Compound (SMILES): COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: YGCFJWJCTHLYIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c2ccc(O)c3O)cc1
InChIKey: BKFBPPFARHLQJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 21629 nM (pChEMBL 4.670000076293945)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): CCOC(=O)N1CC(O)C(=C2c3ccc(Cl)cc3CCc3cccnc32)C(O)C1
InChIKey: RLKSFKNTDMJPKM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 2.83, HBA 5, HBD 2, PSA 82.89, QED 0.75
Compound (SMILES): c1ccc(CCNC2CCc3ccsc3CC2)cc1
InChIKey: YWEODNXITARGIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 271.43, ALogP 3.83, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(NCCN(CCNC(=O)NCC12CC3CC(CC(C3)C1)C2)CCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: GYELLMLGTPFNEQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 720.06, ALogP 5.84, HBA 4, HBD 6, PSA 126.63, QED 0.13
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1F
InChIKey: VWLDSAQKJNOLJL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 275.32, ALogP 4.05, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): CCC(CC12CC3CC(CC(C3)C1)C2)N1C(=O)C(=O)N(CCCCCCCCN2C(=O)C(=O)N(C(CC)CC34CC5CC(CC(C5)C3)C4)C2=O)C1=O
InChIKey: PVUNAAPDNYDHEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 649.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 718.98, ALogP 7.68, HBA 6, HBD 0, PSA 115.38, QED 0.09
Compound (SMILES): O=C1CCCc2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: CXSMDDVJKDRBKG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.31, ALogP 3.87, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cc(F)cc(F)c2)cc1
InChIKey: OAQLBXIEWCDJBG-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 285.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.94
Compound (SMILES): COc1ccc(-c2cccc(-n3cncc3C(=O)N3Cc4ccccc4C3)c2)cc1OC
InChIKey: XUEIFFFFFHLQBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.49, ALogP 4.71, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(N(C)C)ccc1CC3N(C)CC2
InChIKey: BSFCQYXCEBCJRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.52, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc4ccccc4c3)CCCC2)cc1
InChIKey: LCYQTEKVADQYMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.44, ALogP 4.41, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cc(=O)c2cc(CN3CCNCC3)ccc2o1
InChIKey: KJDONGYYQIOXEP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.84, HBA 4, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CKXYWSOZFJIUNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCCCCc1cccc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: ZWANZUMSTXYAJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 387.61, ALogP 6.59, HBA 2, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JIKHUPCDDIJQPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498.65, ALogP 5.43, HBA 6, HBD 0, PSA 56.75, QED 0.24
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)c(C)c(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: ZKMGZYSIOPAPQS-REWPJTCUSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.67, ALogP 3.72, HBA 8, HBD 1, PSA 92.23, QED 0.57
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)NC1C4CC5CC(C4)CC1C5)(C3)C2
InChIKey: CUFWQXHPSPUKCM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 356.55, ALogP 4.86, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@]4(CCCc5ccccc54)S3)CC2)cc1
InChIKey: HSEMCHHGBXBSPS-ZHEQYFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.66, ALogP 5.98, HBA 3, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N#CN1CC(OCc2ccc(Oc3ccccc3)cc2)C1
InChIKey: UIQURDYCWQTRBK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 280.33, ALogP 3.16, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QIGFOCWFSISOEJ-FERBBOLQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.0257 nM (pChEMBL 10.59000015258789)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: ZQUIUVSYHRHZHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.65, ALogP 4.19, HBA 8, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): CCCc1c[nH]c(-c2cc3sccc3n2C)n1
InChIKey: PSZUVBIKBGLRKU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.35, ALogP 3.58, HBA 3, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCCN(CCc2ccccc2)C1
InChIKey: QTNCGBMYLOEFRB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.63, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(N)=O
InChIKey: LFLWOVMLTGNLHO-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.49, ALogP 3.08, HBA 7, HBD 1, PSA 90.57, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: MGDXDRYCFSWIKL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.55, ALogP 5.74, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-n2nnnc2CN2CCN(CCN)CC2)cc1
InChIKey: NBLKVEMWZMEUBA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.45, ALogP 0.53, HBA 8, HBD 1, PSA 85.33, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(CC)c24)C3)C[C@@H]1CC#N
InChIKey: QHSWWHCSXWHQQP-SVBPBHIXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.75, ALogP 4.34, HBA 8, HBD 0, PSA 88.83, QED 0.36
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): CC[C@@]12C=C(CO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: FSCZUIZDBMJVDY-UXHICEINSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 308.43, ALogP 3.58, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): COc1cccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)c1
InChIKey: NTEXGYXPUMXCQI-GEYGSZSDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COC(=O)C1=Cc2ccc3ccccc3c2OC(=O)C1
InChIKey: QPLCNZUOKUIDDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.71, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UCIVAANSXWYOFX-WMHYTQGESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.16, ALogP 2.97, HBA 7, HBD 4, PSA 154.72, QED 0.28
Compound (SMILES): CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
InChIKey: QPTAGGDGRGMLGP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 2.94, HBA 7, HBD 1, PSA 104.61, QED 0.56
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)(CO)CCl)sc34)c2O1)N1CCNCC1
InChIKey: QPYNPPDGRISUAE-FKSKYRLFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.43, ALogP 2.77, HBA 7, HBD 3, PSA 94.92, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: VSJXEJIQQOXXRQ-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc(C)ccc2[nH]c1=O
InChIKey: DGWUGLXGDMWAHK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.51, ALogP 2.81, HBA 5, HBD 3, PSA 94.66, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2cccc(OCC)c2)c1C
InChIKey: CIPPZEVIAYYBRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 3.8, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2ccc(CC(=O)O)cc2)cc1
InChIKey: PASAUBNAPDAGLV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.53, ALogP 6.25, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIKey: UWQVRAGXPCRZNC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.31, ALogP 6.76, HBA 3, HBD 2, PSA 71.34, QED 0.35
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: JXBAEBMIKAIUEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 340.38, ALogP 3.36, HBA 5, HBD 0, PSA 64.84, QED 0.63
Compound (SMILES): CCCCc1nc2c(N)nc3cc(O)ccc3c2n1CC(C)C
InChIKey: PYPCPBDCDWVNSI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.42, ALogP 3.87, HBA 5, HBD 2, PSA 76.96, QED 0.75
Compound (SMILES): C[C@@H](c1cc(Cl)ccc1Cl)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIKey: BJMKDEGQDAVFGT-QMMMGPOBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.23, ALogP 2.92, HBA 7, HBD 2, PSA 118.69, QED 0.53
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: XVRGEHOVTVRRBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.42, ALogP 2.79, HBA 5, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): COc1cc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2cc1Br
InChIKey: DWXRGOPEKBFEDL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.34, ALogP 5.55, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccc(O)c1
InChIKey: KWAMWBIPMUQFIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 357.32, ALogP 2.41, HBA 7, HBD 3, PSA 136.5, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: CGRZGOOJGKLIRL-JCZFEVJLSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells incubated for 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1697.98
Compound (SMILES): CC1(C)OCC(CN2CCC(Cc3ccccc3)CC2)O1.O=C(O)C(=O)O
InChIKey: AWWPJKNPGMHHQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 289.42, ALogP 3.09, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc(C(=O)NCCCN5CCOCC5)c4)cc3)c(C)cc2=O)cc1
InChIKey: LSBYIKINAMFNSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 5 to 10 mins followed by substrate addition and measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.66, ALogP 3.74, HBA 9, HBD 2, PSA 127.68, QED 0.27
Compound (SMILES): CCN(CC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: GICLORHBFNVJKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 184.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.58, ALogP 2.64, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: QNMCBWIGCQHDEC-SPRQWYLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 602.73, ALogP 4.26, HBA 7, HBD 3, PSA 115.35, QED 0.27
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: TYSBFQIHZJKMFT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 2.85, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(c1ccc(N2N=C(c3cccc(Cl)c3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: SUOFHXWDCIDZQO-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.01, ALogP 6.32, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCNC(=O)c1ccc3c(c1)N2CCO3
InChIKey: CBHHUZGRXXENKA-UHFFFAOYSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.45, ALogP 1.03, HBA 7, HBD 2, PSA 109.86, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-n2cc(CF)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: DHOOSJWZEYJNCA-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.32, ALogP 4.4, HBA 4, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: ZGZHIZGGBVRDRN-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 536.54, ALogP 2.77, HBA 9, HBD 2, PSA 132, QED 0.4
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey: JMHGWNZBVSPKBH-CCEZHUSRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.43, ALogP 4.97, HBA 3, HBD 2, PSA 78.61, QED 0.34
Compound (SMILES): COc1ccc2nc(N(C)C3CCN(C)CC3)nc(N(C)CCC#N)c2c1
InChIKey: CDSZNHBWHWSUML-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.49, ALogP 2.52, HBA 7, HBD 0, PSA 68.52, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc2c(c1)OC(F)(F)O2
InChIKey: ITSXSYKMRJAHCY-CABCVRRESA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.48, ALogP 3.23, HBA 8, HBD 0, PSA 83.62, QED 0.58
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1Cl
InChIKey: IIWRMWMCQVAZKZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)cc1
InChIKey: NWPARQLKKGYNAE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 285.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.94
Compound (SMILES): NS(=O)(=O)NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: BYFORFAOTUSAIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.19, ALogP 0.34, HBA 8, HBD 5, PSA 167.76, QED 0.2
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@]3(C)C(=O)N[C@H]3CCCNC3)cc2c1
InChIKey: LWUTYHKMOXUYAP-PPNCUWOSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.66, ALogP 2.15, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): CC(=O)N1CCC(Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIKey: BLOPNGLLFSIKMC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.91, ALogP 4.02, HBA 4, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): CCN(CC)CCCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: QNNGRURSUMJSEX-HAVVHWLPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.64, ALogP 6.14, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2cccc(Oc3ccccc3)c2)N1
InChIKey: JYTPFHGJJBTIJW-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O
InChIKey: XGTOHUUPMSMGKC-YKLJPMTISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substrate by microtiter plate assay based Dixon plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.61, ALogP 2.99, HBA 7, HBD 3, PSA 160.15, QED 0.3
Compound (SMILES): Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: KWKHZFAYBPSEGP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncnc(N[C@H]3CC[C@H](CN)CC3)c2O)cc1
InChIKey: VHCSLMOVMOSQMX-CTYIDZIISA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 3.09, HBA 5, HBD 3, PSA 84.06, QED 0.81
Compound (SMILES): CC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIKey: PWULEVRIMGHKCO-XMMPIXPASA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of full length C-terminal His6tagged TVMV-His-pFBgate fused human DGK-zeta expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.57, ALogP 4.77, HBA 6, HBD 0, PSA 65.16, QED 0.4