lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JGLKMKQNGSTYHS-CJLXHPNHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1030.3
Compound (SMILES): Cc1cc(-c2ccccc2F)c2ncn(C)c(=O)c2c1
InChIKey: GJEBDIUKCSPFFG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 268.29, ALogP 3.05, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)cc2)c(F)c1
InChIKey: XZTPTGZNCSMLOS-ZKKBRJJYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C([O-])c1ccc2c(ccc3ccncc32)c1.[Na+]
InChIKey: JKJBFGDYRAYPAQ-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 223.23, ALogP 3.09, HBA 2, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIKey: OLCXAEIIBZFJFX-UAAHIHKDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 819.96, ALogP 9.63, HBA 9, HBD 5, PSA 194.18, QED 0.07
Compound (SMILES): O=C(c1ccc(Sc2cccc(Cl)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: PJPJOMRWQMCFNU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.97, ALogP 6.07, HBA 4, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cn(CCN6CCCC6)nc5C4=O)c(F)c3)cccc2n1
InChIKey: FICMHGCVSPHOSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 476.53, ALogP 3.97, HBA 6, HBD 0, PSA 59.19, QED 0.42
Compound (SMILES): Cc1c(O[C@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WOGNCLWOGXPXSG-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): O=C(NO)c1cc(F)c2c(c1)CCN(C1CCC1)C2
InChIKey: TWIFZMHPHFCCOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 264.3, ALogP 1.86, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(Cl)c3)ncc21
InChIKey: LHLFTZXMXCRJNL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.88, ALogP 5.18, HBA 6, HBD 2, PSA 87.58, QED 0.69
Compound (SMILES): CCN(C)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: AHNAMNHCXRAYTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.36, ALogP 3.25, HBA 6, HBD 2, PSA 96.3, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(C(F)(F)F)c2)C3)CC1
InChIKey: VVMCADMSYQPADJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.58, ALogP 3.11, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)c3ccccc3F)ccc12
InChIKey: AJBSOJDNKXADKR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 298.31, ALogP 4.38, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(CN4CCCCC4)cc3)ccc12
InChIKey: WPTWYQPRRUSEDY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.58, ALogP 3.95, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): N#CC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: SKDZSRRQCPNGCB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.89, ALogP 5.77, HBA 7, HBD 2, PSA 89.76, QED 0.49
Compound (SMILES): CNC(=O)[C@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MDCZQITXTAMNNV-JKGBFCRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2
InChIKey: GDQIHURGPNXJNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.49, ALogP 5.51, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ADISAHGCDBPOQC-ZQBZJLFPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 702.17, ALogP 11.19, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): O=C(O)C/C(=C\c1cc(Br)c2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: WLJRKJGJMDFPJZ-VZUCSPMQSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.27, ALogP 4.8, HBA 5, HBD 1, PSA 68.65, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)cc1
InChIKey: YXGGHGVKLREZAX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 4.92, HBA 7, HBD 2, PSA 99.09, QED 0.4
Compound (SMILES): F[C@@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: CTKSUQYBSSCMMB-SNVBAGLBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 284.3, ALogP 1.73, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: QUTCIOKBWBLIHI-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.53, ALogP 1.49, HBA 11, HBD 2, PSA 120.74, QED 0.5
Compound (SMILES): CCC(=O)N[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)[C@@H]1C[C@H](C)C(Cl)Cl
InChIKey: BOAGQOUETKWYRA-YFKTTZPYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells transfected with PSA assessed as inhibition of R1881-induced PSA luciferase activity pretreated with compound followed by R1881 addition and measured after 48 hrs by luciferase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 510.67, ALogP 4.38, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PBPMDBKPPQYRLH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 557.03, ALogP 2.43, HBA 9, HBD 2, PSA 121.85, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: ZWORRMJPGKNPLW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CN(C)c1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: JQRPUUYNOCHMQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 239.28, ALogP 2.09, HBA 4, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]3CC[C@H]2O3)CC1
InChIKey: BPFXGFIUYTXZRN-JAZQRGJZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.56, ALogP 1.62, HBA 7, HBD 1, PSA 92.07, QED 0.76
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCNCc2ccccc2)c(I)c1
InChIKey: ZHLKZOTUOQIDOO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 693.36, ALogP 7.77, HBA 4, HBD 1, PSA 51.47, QED 0.09
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OCTGSKPHNOWVAM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.72, ALogP 3.63, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1ncccc1Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: XIKSIAHBMIMWRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.46, ALogP 4.59, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: QRWFCOHKWHDUFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 506.94, ALogP 4.19, HBA 7, HBD 3, PSA 114.45, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: LNUTUGZHBGDTOU-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IPDZLCYUANPOIM-JAZUPRQQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 380.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 598.87, ALogP 7.18, HBA 4, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: RQRNLOFXVRIOQP-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 882.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.98, ALogP 2.6, HBA 6, HBD 2, PSA 135.76, QED 0.39
Compound (SMILES): O=C(O)c1cccc(COc2c(Cl)cccc2Cl)c1
InChIKey: TXMGWTHOZURRGB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BAUMIIPIZWTRRX-BSYVCWPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.51, ALogP 2.42, HBA 7, HBD 2, PSA 135.76, QED 0.26
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cc(F)cc(F)c3)c2C1=O
InChIKey: OAXFTAXNIPMGIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 574.58, ALogP 3.59, HBA 6, HBD 2, PSA 111.81, QED 0.34
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)nc2)N1CC(C)(C)F
InChIKey: HMBHYZQMMZFMAK-WXTAPIANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.59, ALogP 4.93, HBA 4, HBD 1, PSA 44.39, QED 0.51
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
InChIKey: DXTJMQCRVFWNBD-FTHDSKJGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from dopamine D5 receptor (unknown origin) expressed in HEK-293T cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.18, HBA 7, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): COCCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: TZTOWHOCEWCGLV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.79, ALogP 4.31, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCCC1
InChIKey: WLARPCSIGDFHLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): Fc1cc(Cl)cc2c(-c3ccc4ccccc4n3)c[nH]c12
InChIKey: NHHZNMBQUOZYOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.73, ALogP 5.18, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)c1
InChIKey: PEZVPVUPSJXZCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 520.56, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.28
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: DQGVTHXNAGEYRW-AATRIKPKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)N4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: DRKIXPJVJMUXDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 627.7, ALogP 4.4, HBA 8, HBD 2, PSA 148.48, QED 0.28
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: WGNFMURLPYHVDG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.51, ALogP 4.02, HBA 2, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3n[nH]nc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: OSSBWAGCUKRTSW-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.42, ALogP 3.41, HBA 6, HBD 3, PSA 121.89, QED 0.43
Compound (SMILES): Cn1cncc1-c1ccccc1O
InChIKey: KCESPZLZJPUOFA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 174.2, ALogP 1.79, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): O=C(O)C1CC(CCB(O)O)CCN1
InChIKey: FGQWJIMDQFTNEK-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.03
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(=O)NCC(=O)NCc1ccccc1O
InChIKey: FGMUHJSVBBHHFU-IGMOWHQGSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 861.02, ALogP 2.31, HBA 9, HBD 12, PSA 289.67, QED 0.03
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)F
InChIKey: BKMKVCVTLAKWRB-FBHDLOMBSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 352.26, ALogP 3.09, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(I)c1)N1CCOCC1
InChIKey: CWSZBXQIJCWLKJ-LFIBNONCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 387.22, ALogP 2, HBA 3, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)NCC#N)Cc1cccc(Cl)c1
InChIKey: XWBPJZODRHXSRB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.9, ALogP 2.65, HBA 5, HBD 1, PSA 91.02, QED 0.75
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CCNCC3)c[nH]c2c1
InChIKey: NBQLAWNYPHEUQJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 3.58, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(C(C)C)cc1)C2
InChIKey: NCUCHKLPCHVTRM-RUYXUALKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.55, ALogP 3.91, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(OC[C@@H](C)F)c(C(F)(F)F)c1
InChIKey: CUUQUXVYSVHFQW-SFYZADRCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full length PDE3A expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.27, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): CNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: GDZSUVPAQIUIGI-CQSZACIVSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.37, ALogP 3.26, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4ccc(-c5ccccc5)cc4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: YYYMBEOEDKNQMO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.58, ALogP 6.34, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CC(NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](Oc3ncnc4cc(F)ccc34)C[C@@H]21
InChIKey: MZRNNRUIVXYBRQ-CZTHCNFISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.46, ALogP 3.86, HBA 5, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: JJBMOEKQDKFFPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 462.46, ALogP 3.13, HBA 8, HBD 3, PSA 127.59, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: STNQCWLNJDGHAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: JLQNKNFGAZQZLQ-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)cc1
InChIKey: WDWXOGZMJHKNID-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.33, ALogP 3.99, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(O)c1cccc(COc2cccc(Br)c2)c1
InChIKey: AAHNOGQOOXVFDZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.14, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): C#CCCCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
InChIKey: DDAGWYUOHOJLIY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.36, ALogP 4.78, HBA 3, HBD 0, PSA 39.44, QED 0.48
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: GZWZOTNYXHNZOW-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.2, ALogP 3.19, HBA 6, HBD 2, PSA 69.62, QED 0.55
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: GZADYKQLFNISTG-RCZVLFRGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.57, ALogP 4.68, HBA 3, HBD 4, PSA 108.21, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNC1CCCCCCC1
InChIKey: AIZXNBSBKNIVRU-ONKNPGDHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 651.91, ALogP 3.09, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4ccc(C#N)cc34)CC2)cc1
InChIKey: ZAWKVIDJVQVNGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.53, ALogP 3.45, HBA 5, HBD 0, PSA 63.47, QED 0.66
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cc(Br)ccc1O)CCC3
InChIKey: KJCMHRMMWHGUTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: IQFAZQGYAWAMFL-MYYYXRDXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7702.9 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.6, ALogP 3.08, HBA 8, HBD 2, PSA 122.68, QED 0.3
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccccc4)n3c2)o1
InChIKey: PMJJGXAEXZHYMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 503.61, ALogP 6.01, HBA 8, HBD 0, PSA 77.28, QED 0.28
Compound (SMILES): Cc1c(NC(=O)CCNC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: AJYLJTUCCHYPIX-GDNBJRDFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.46, ALogP 3.67, HBA 3, HBD 4, PSA 86.02, QED 0.59
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: NZXSWCLCRDCHGN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 479.02, ALogP 6.8, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: LEOZGRMIDLPGCP-QCVBIORRSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1145.25
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCC1CCOCC1
InChIKey: JGZNUEJWLMPAAC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.4, ALogP 3.82, HBA 6, HBD 2, PSA 82.86, QED 0.78
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: BGXDFHLXJXYJEI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 513.66, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1ccncc1-c1cc2sc(NC(=O)[C@@H]3C[C@@H]3F)nc2cc1F.Cl.Cl
InChIKey: JKNIHISCHBMYLW-BOTBFRDUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 13.97 nM (pChEMBL 7.860000133514404)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: YNFJQNUAUXQRRY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.42, ALogP 5.28, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2cnn(-c3ccc(-c4nccs4)cn3)c2O)cc1
InChIKey: CMRFDYHBYZRUDW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant full length human N-terminal FLAG-tagged PHD1 expressed in baculovirus expression system using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.39, ALogP 3.64, HBA 7, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(=O)N(C)C)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: MVCDBMMAWNJOKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 459.56, ALogP 5.4, HBA 5, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnc21
InChIKey: MYRCTKCEUUSBDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.61, ALogP 4.86, HBA 8, HBD 2, PSA 117.06, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)cc1
InChIKey: HUYFGENREADJSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 97130 nM (pChEMBL 4.010000228881836)
Descriptors: MW 425.53, ALogP 6.05, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1
InChIKey: DEXLRXUSNMAQRD-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.42, ALogP 2.56, HBA 5, HBD 2, PSA 85.25, QED 0.73
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccccc3C#N)nn1)C(=O)C2
InChIKey: GRTSEZFECAGUGC-YWZLYKJASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Flourescence polarization assay
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.44, ALogP 3.07, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC(CCCN)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XBKNKYKTXRAAEO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 831.58, ALogP 7.71, HBA 8, HBD 5, PSA 171.96, QED 0.03
Compound (SMILES): CCCOc1nncc(-c2cnnc(OCCN(C)C)n2)n1
InChIKey: LPUWNMUGLGACON-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction in midazolam 1-hydroxylase activity by . high-pressure liquid chromatography-tandem mass spectrometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 0.45, HBA 9, HBD 0, PSA 99.04, QED 0.69
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: BIZMGZSJEDDVNF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.57, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XKBNOZCUHMWATD-FOWLNKMFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.47, ALogP 2.13, HBA 5, HBD 3, PSA 119.75, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(SC)cc2)cc(OC)c1O
InChIKey: OIPGYOCQGCKRQC-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.41, ALogP 4.03, HBA 5, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)nccc12
InChIKey: IWWFHNSLKXNOBM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.67, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C)n4)nc3N1C2
InChIKey: VXNBAFISXVKPSZ-IBGZPJMESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR in primary human epithelial enteroid cells assessed as chloride transport in presence of forskolin by measuring membrane potential incubated for 18 to 24 hrs by FLIPR Tetra based dye assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 583.79
Compound (SMILES): COCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: DNUWTEMWTOXGIK-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 536.59, ALogP 5.52, HBA 4, HBD 2, PSA 43.53, QED 0.34
Compound (SMILES): CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: RLTAIKXUNHVLJW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 575.18, ALogP 6.58, HBA 6, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-AAVRWANBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): Brc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: WVFNGVLURDKOCR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.32, ALogP 6.52, HBA 3, HBD 0, PSA 30.71, QED 0.33
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Br)cc1
InChIKey: FPEXICLECUEGIA-SAPNQHFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.24, ALogP 2.95, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cncnc2)CCP1(=O)O
InChIKey: PNESMYMKIXRGDJ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.43, ALogP 2.18, HBA 6, HBD 3, PSA 129.64, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: HOAYPFVMBQQKRS-WYMPLXKRSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 364.41, ALogP 5.03, HBA 2, HBD 1, PSA 41.46, QED 0.59
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]nnc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: FRCWAVXUVLHWGT-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 604.03, ALogP 4.15, HBA 5, HBD 2, PSA 114.53, QED 0.47