lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1
InChIKey: KDSAKJRDBSKYBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.96, ALogP 4.18, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COc1cc(OC)c(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: SCRUWABZZUSVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc2ccccc2c1
InChIKey: HUMBIZSINIZKFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.6, ALogP 5.74, HBA 2, HBD 2, PSA 27.3, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(C)cc4)cc23)cc(OC)c1
InChIKey: WMOIBRASIVKPQO-RMKNXTFCSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of cox-2 (unknown origin) incubated for 5 mins by 96-well plate method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.48, ALogP 6.7, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZPZDGGXNORFAFM-YOLPVHPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.61, ALogP 3.33, HBA 8, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AQUUIDMAVBHSKQ-UNOMPAQXSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 4.15, HBA 6, HBD 2, PSA 81.18, QED 0.64
Compound (SMILES): CN1CC(=O)N(C[C@@H]2NC(=N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(=N)N[C@@H]24)C1=O
InChIKey: RNBVOMUGCJJLCL-LHXNNTKVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 555.6, ALogP -2.17, HBA 8, HBD 8, PSA 206.44, QED 0.15
Compound (SMILES): O=C(O)COc1ccc(COc2cc(/C=C/c3ccc(OCC4CC4)cc3)cc(OCC3CC3)c2)cc1F
InChIKey: KKRZCHGAVZFFJZ-LZCJLJQNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 518.58, ALogP 6.62, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: VZMSYPAXPQEWBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.45, ALogP 4.81, HBA 5, HBD 1, PSA 54.18, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: OCYAGXIPGJZUJN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of human ALKBH3 expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.3, ALogP 0.81, HBA 7, HBD 2, PSA 156.57, QED 0.59
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(F)n1
InChIKey: QULSQEFCIVQHAV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(CC)CC)nc3)=[O+][B-](F)(F)O2)cn1
InChIKey: WGUKZTIXCKBIDR-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) aggregates measured by fluorescence assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.36
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIKey: KWYMDWISISCNQW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 4.59, HBA 5, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): C[C@@H]1[C@H](O)CCN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: NSGBWKVTGDJMAI-KZULUSFZSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.43, ALogP 3.11, HBA 7, HBD 2, PSA 96.17, QED 0.64
Compound (SMILES): Cc1cccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1C#N
InChIKey: FNNFNWQINVNKQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(C)ccc1F
InChIKey: NFELVQQHZHAYGB-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Determination of the IC50 for KLK1: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(C2CC2)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OWBVXWHFLPZRAW-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.41, ALogP 7.15, HBA 5, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: RJTVPQLMBWIFKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.02, ALogP 4.46, HBA 8, HBD 3, PSA 97.89, QED 0.35
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to human partial length ITK (R335 to L620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: DPOQOSJMDTZFOR-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of FLAG-tagged UCHL1 (unknown origin) expressed in CAL-51 cells using HA-Ub-VME as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.37, ALogP 2.55, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: AJIIKPBRJPXZMA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.91, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: MXGJDILSMMVXLA-FSSWDIPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69593 from mouse spinal cord KOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 597.68, ALogP -1.15, HBA 7, HBD 11, PSA 268.63, QED 0.06
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CN(Cc2nccs2)CCO1
InChIKey: VNLPYEMGHGDRRZ-MRVPVSSYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.39, ALogP 1.18, HBA 10, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: PTJNYVXLFRBJGN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 738.75, ALogP 0.44, HBA 12, HBD 6, PSA 247.87, QED 0.04
Compound (SMILES): CC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ZMOZEVVIADAAHC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 227.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.56, ALogP 7.98, HBA 7, HBD 2, PSA 79.8, QED 0.21
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XEBLYMQXQWZRAQ-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 3.46, HBA 6, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): CCC(C)C1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: USDOYFQDHIMGBQ-NUXCVKLASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) assessed as binding constant by isothermal titration calorimetry
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.58, ALogP 7.41, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYGFAGJTSJALSV-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HJAKJZZLQCBSLW-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.48, ALogP 6.16, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C)cc32)cc1
InChIKey: OMBRCPAADNUBFL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.5, ALogP 5.07, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): CC1(C)c2cc(N3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: FOORTUZRHZKYIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 530.62, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.31
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MRQMBNHPCUDXNE-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3235.66
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCC#N)c3)c2n1)c1cc(F)ccc1F
InChIKey: KWYPNXYPWUYRRH-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.4, ALogP 3.96, HBA 7, HBD 1, PSA 83.83, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: SXLUECWAPXFDGD-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Binding affinity to full length recombinant salmonella enterica threonyl-tRNA synthetase assessed as dissociation constant in presence of ATP by isothermal titration calorimetry assay
Measurement: Kd = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 637.52, ALogP 2.69, HBA 8, HBD 5, PSA 168.44, QED 0.18
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIKey: XCTHZVUJRUQEGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 564.65, ALogP 3.01, HBA 11, HBD 2, PSA 121.64, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCc4ccccc43)CC2)cc1
InChIKey: AMXXNVVMDOOFQP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 335.5, ALogP 3.65, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): CC(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: SKMKYCZTOXYGQP-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 565.58, ALogP 2.78, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): CN(CCC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N
InChIKey: BNNLHOZYSHQGCR-VJBWXMMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69593 from mouse spinal cord KOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 611.7, ALogP -0.8, HBA 7, HBD 10, PSA 259.84, QED 0.06
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DICMSESOTHCHTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.57, ALogP 2.88, HBA 4, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: KNOMOFUTFGBVBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.86, ALogP 5.27, HBA 2, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: YXVFQNYDVJCUGZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as mini G-alpha recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 578.63, ALogP 1.82, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2F)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: RZLGHTUEKVZIMB-UFSHPFNLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Myc-tagged PLK3 PBD (unknown origin) expressed in HEK293T cells using 5CF-PLATSpTPKNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 998.02, ALogP 0.99, HBA 15, HBD 8, PSA 324.55, QED 0.03
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: PPOKAKSETFBBEQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues) using histone H3 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N3)c2)cn1
InChIKey: YMJXPRAOJWHLBN-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 471.46, ALogP 2.11, HBA 7, HBD 3, PSA 134.13, QED 0.61
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C(F)F)c3)c2n1)c1cc(F)ccc1F
InChIKey: MAURBBXNZVQFLW-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.34, ALogP 4.44, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YTUBAXJNDJURIY-DEGFCSBOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2623.2
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: STRFQTSPMDQIAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 82360 nM (pChEMBL 4.079999923706055)
Descriptors: MW 456.53, ALogP 4.29, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): C#Cc1nc(/C=C/C=C/C(=O)NO)cs1
InChIKey: NHXGMOTURBJIGL-GGWOSOGESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 220.25, ALogP 1.2, HBA 4, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C(F)F)c4)c3n2)c1
InChIKey: QVTJCZDMWVSVCF-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.38, ALogP 4.61, HBA 6, HBD 0, PSA 51.25, QED 0.46
Compound (SMILES): COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PUWKGIFUJCSXAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.18, HBA 7, HBD 3, PSA 105.07, QED 0.45
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: MVDJPUVLCKJATA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.48, ALogP 4.88, HBA 4, HBD 1, PSA 50.38, QED 0.5
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YKDCWZQOYSBNAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 554.74, ALogP 5.75, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: QGZBFJWFSOJKDU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.46, ALogP 3.9, HBA 4, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: MFDUTXMPNQGZAQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(Cl)ccc(OC)c1F
InChIKey: AJVITEJNDAKYPL-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.98, ALogP 4.02, HBA 7, HBD 1, PSA 87.38, QED 0.34
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2Cc1ccccc1
InChIKey: SRUDZBMASYXMNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.37, ALogP 2.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QOPVOGBTMQCIAB-QBOWUWCZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 975.16, ALogP 0.49, HBA 13, HBD 8, PSA 332.66, QED 0.05
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(Cl)cccc3N2)c1
InChIKey: OBDBCXGMLSMARG-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged human PBRM1 BD5 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: YCKUFUAEVQPEBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 560.63, ALogP 6.23, HBA 7, HBD 2, PSA 94.18, QED 0.22
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 using AcLys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-ONAGSAGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: KDXPYSDMEYVJDW-SSKFGXFMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 4.79, HBA 8, HBD 1, PSA 113.72, QED 0.43
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: GPSOWHRQBYIWBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@@H]4CO[C@H]5N4[C@@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-FEIGQPKUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): Cn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O
InChIKey: IQHRPUHKLPCOKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MM1.S cells assessed as reduction in c-MYC level after 6 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.33, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCCCC4)nc23)cc1Cl
InChIKey: CHSOKIBTPZERLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.5, ALogP 9.55, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccc(C#N)cc4C#N)cc23)ccn1
InChIKey: NRFXHAGPOFBYHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 4.42, HBA 5, HBD 2, PSA 101.18, QED 0.57
Compound (SMILES): CC(C)c1cnc(N2CC(C(=O)N(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KBEALQIKOQDNNI-ZBLYBZFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.63, ALogP 3.11, HBA 9, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccccc1
InChIKey: RHQRHWJMFXACTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 312.6 nM (pChEMBL 6.5)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2F)CC(O)=C1Sc1ccccc1Cl
InChIKey: CTZGXLYPKKVWFB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.93, ALogP 6.29, HBA 5, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Binding affinity to human TEAD3 (216 to 435 residues) expressed in Escherichia coli BL21 Star (DE3) by surface plasmon resonance assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1
InChIKey: CGZGXSZYVAXOGJ-FBMGVBCBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as amount of 4-hydroxyquinoline using kynuramine as a substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1
InChIKey: VZXNVMSTYUKSGM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 415.48, ALogP 3.63, HBA 5, HBD 2, PSA 125.52, QED 0.53
Compound (SMILES): COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: NCMBMJWVGROMTF-QOKNQOGYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 487.99, ALogP 2.9, HBA 5, HBD 4, PSA 136.11, QED 0.43
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): Cn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1
InChIKey: CFDDCBTYQFBSRX-XYPWUTKMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FNRUPVONTWZCGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human GLP (982 to 1266 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.67, ALogP 4.52, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cc(C)no3)c2)c(C)n1
InChIKey: BDVSEKHVPXXJRI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.45, ALogP 3.61, HBA 8, HBD 2, PSA 128.47, QED 0.61
Compound (SMILES): CCn1cc(-c2cnn3ccc(N[C@H](C)c4cc(F)ccc4F)nc23)cn1
InChIKey: MAFJBBPYSFMKHP-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 368.39, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.58