lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: JWYHGFSBKAIFRM-QLASMIDKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 767.83, ALogP 1.77, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): N#CN1CCC(CC(=O)N2CC(Oc3ccccc3)C2)C1
InChIKey: LOOVWGPXPRGBFR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 285.35, ALogP 1.47, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: YTMILYFWERPNAX-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OC)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: XCYAYGZSVGESNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.43, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
InChIKey: KPJXDJRWFUDSEA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: AZZVATYHOYFSFJ-KGLIPLIRSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.5, ALogP 3.13, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIKey: MYODNHHKQWEUOO-GLBHFFKESA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 587.31, ALogP 1.09, HBA 14, HBD 5, PSA 257.13, QED 0.27
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-ZCLRBYCSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@](O)([C@@H]31)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: RPOAEJZHJXDZID-RNSSHWGUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 604.73, ALogP 4.22, HBA 7, HBD 1, PSA 109.52, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKLFQSCVNJUBQF-RFAWQRTRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 585.7, ALogP 6.39, HBA 8, HBD 0, PSA 83.53, QED 0.07
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: DUPCKWLECUXWCT-UPHUGPLXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.53, ALogP 4.26, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RBXHQVFVPFTMCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 378.5, ALogP 4.44, HBA 4, HBD 3, PSA 58.21, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(Sc1cc3c(cc1F)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: QJTGKZUDORYAAL-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.55, ALogP 1.06, HBA 11, HBD 3, PSA 168.47, QED 0.45
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: LCRNTLDCYZTUAO-AKVWGYQDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1804.11
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN
InChIKey: FEQYZGXPHHNDPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 435.62, ALogP 4.28, HBA 6, HBD 2, PSA 76.3, QED 0.68
Compound (SMILES): Cc1cc2cccc(O)c2c(=O)o1
InChIKey: GJSMLKPYZPFTCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: UAOGXXRABSNPRZ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.36, ALogP 2.39, HBA 9, HBD 2, PSA 130.9, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NC[C@@H]4CCC5CC4C5(C)C)nn23)cc1
InChIKey: GDRJSGSTUAROPF-YMISUZCDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.66, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cc1
InChIKey: FPBBXZKCMRGUHI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 84.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSGUVPBPTSMTSA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.55, ALogP 2.74, HBA 9, HBD 1, PSA 104.42, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)OC(C)(C)C)c2)o1
InChIKey: CAFLZHQAYGOKPU-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 3, PSA 138.18, QED 0.09
Compound (SMILES): N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)cn2)c1
InChIKey: NWCWRARNKKKCAP-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: WGQKFXUHJQJPEO-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.86, ALogP 4.45, HBA 3, HBD 1, PSA 56.04, QED 0.41
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: RRWFCNKYNKGARG-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 709.67, ALogP 9.67, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CC3COCC(C3)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: LIPRZRITIXHIPT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.45, ALogP 1.59, HBA 7, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): COCCNc1cc(N)nc2ccccc12
InChIKey: HEDDTGIEHKYWOX-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 574000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 217.27, ALogP 1.88, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: XGWXHMIKUSFVER-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 485.53, ALogP 2.8, HBA 9, HBD 4, PSA 154.53, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3Cl)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: KFASMMJFNMRMBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.94, ALogP 3.16, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): S=C1Oc2ccccc2C2=NCCCN12
InChIKey: HKDJCRDJEKJPFA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.28, ALogP 1.82, HBA 3, HBD 0, PSA 24.83, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1
InChIKey: OIZBQYWDYBMWGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 298.37, ALogP 3.43, HBA 5, HBD 2, PSA 76.21, QED 0.71
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: ASSZTGFDWPKORU-NIULTJEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): O=C(c1ccc[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: IOPOIQNKSCJDRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.36, ALogP 1.25, HBA 4, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CN1C[C@@H](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIKey: HFDVQFLUUCLMRC-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.49, ALogP 1.8, HBA 7, HBD 2, PSA 141.54, QED 0.74
Compound (SMILES): COC1(C)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: RXFYFVNOIGPGKA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.44, ALogP 1.39, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIKey: YFCUDZKVJVWEAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 316.34, ALogP 1.68, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CC(C)(Cc1nc(C(=O)NCc2ncccc2F)cs1)NCc1nc2ccccc2[nH]1
InChIKey: UTRSEQCOMKHCPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.53, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): COC(C)c1cc(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: GLKYZNQTRHKASO-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.36, ALogP 3.88, HBA 3, HBD 2, PSA 49.69, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cn1
InChIKey: HMHUUZRYKCYDMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: SOXFVDAUPMAGKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 441.48, ALogP 2.64, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCNC(C)=O)c(OC)n4)c3C)c2C)ccc1CNCCNC(C)=O
InChIKey: ZNRITEYTYHQVTF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 interaction in human Jurkat cells co-cultured with human U2OS cells expressing PDL1 assessed as reduction in SHP1 recruitment preincubated with U2OS cells for 60 mins followed by Jurkat cell addition and measured after 2 hrs by Pathhunter chemiluminescent assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 684.84, ALogP 4.39, HBA 10, HBD 4, PSA 144.96, QED 0.11
Compound (SMILES): Cn1cc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c2ccccc21
InChIKey: USZQJQIVTKSYOI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.58, ALogP 6.25, HBA 6, HBD 2, PSA 85.25, QED 0.27
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: KXJOTVPRTBEYKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 333.37, ALogP 3.42, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: MHWYFLPTUFLWPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 499.06, ALogP 5.75, HBA 6, HBD 1, PSA 49.22, QED 0.39
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4O)n3)cc2)CC(C)(C)N1[O]
InChIKey: CDBRRCRVKIRWPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 520.57, ALogP 4.67, HBA 9, HBD 4, PSA 165.45, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZBWFCAKXXQUEV-DDYDKJNYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1887.23
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: LRNXKCHIEIMGPX-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.33, ALogP 1.27, HBA 5, HBD 1, PSA 76.07, QED 0.79
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
InChIKey: LJBVJKRYRCGTBC-NBWFOSRTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 86.86, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: WMZQIFSWRNNLKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4012 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.04, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1F
InChIKey: OHLXJIPGZRTBKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MNZCTIYCDJTILS-QZUGYRSRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2870.52
Compound (SMILES): COc1ccccc1OCCNCCCc1ccc(O)c(O)c1
InChIKey: AZZXOCLNECQCLA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.71, HBA 5, HBD 3, PSA 70.95, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCC1OC(=O)/C1=C\CCCCC(N)=O
InChIKey: RJBBAPPWVJEOMC-MNDPQUGUSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of recombinant human ABHD16A expressed in HEK293T cells incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.56, ALogP 5.59, HBA 3, HBD 1, PSA 69.39, QED 0.21
Compound (SMILES): Cc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: KBXVLCAVBCLNRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 314.78, ALogP 2.85, HBA 4, HBD 1, PSA 63.05, QED 0.81
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: NRHPFMQPXSSELC-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.59, ALogP 3.88, HBA 4, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)[C@@H](C)O3)c1
InChIKey: GFMRIFXLIUPAFX-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: MUONIRNLLGRCTP-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.51, ALogP 3.64, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(OC(F)(F)F)c3)ccc21
InChIKey: PWTMGKUYTSUJSG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as blocking of inward/outward currents after 20 to 48 hrs in presence of LaCl3 by patch clamp assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 500.47, ALogP 4.36, HBA 7, HBD 1, PSA 82.69, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: DBXHVUXNNWVRKI-OCCSQVGLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.4, ALogP 0.8, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): N#CN1CCC(N2CCN(c3ccccc3)S2(=O)=O)C1
InChIKey: NEFPWKZJCUKDLG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 292.36, ALogP 0.61, HBA 4, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1F
InChIKey: DUDGAVKCHMPPHJ-QUFBTCJSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 784.79, ALogP 4.16, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccc2Cl)on1
InChIKey: KGBQXXYYNLETQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 15 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.82, ALogP 4.45, HBA 3, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc2c1
InChIKey: FOGXXQUNEUICRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.32, ALogP 5.31, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)n1nc(OCCN2CCCC2)c2ccccc21
InChIKey: BFWYWDUWRLIPEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.3, ALogP 4.51, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: ZFLLYOVLKLVXCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 1.84, HBA 7, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RBEMJOSHESYRDC-QHAWAJNXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.61, ALogP 2.23, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BTUPGPBKRGHGNT-PRZLMCICSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1619.87
Compound (SMILES): COc1ccccc1N1C=CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: PCTWSHWAURGZTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.69, ALogP 5.48, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: GSJCUJROUCJGEH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 2637.4 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.35, ALogP 4.11, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(Nc2ncccn2)cc1Nc1ccccc1C(N)=O
InChIKey: BJJPFHLLTKZPOQ-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 363.38, ALogP 1.82, HBA 7, HBD 4, PSA 134.92, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CC3CC(F)(F)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GLDUQCMUGJWBKK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.35, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Clc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: UMZLKCCVHSQEQS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)cn1
InChIKey: GQWMMMAUWHLIBA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 383.38, ALogP 4.41, HBA 5, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)nc1
InChIKey: CGBOMWRTAFBZSY-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 3.14, HBA 6, HBD 2, PSA 105.56, QED 0.65
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AJPBXAOWMZHGEB-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 360.4, ALogP 1.33, HBA 6, HBD 3, PSA 130.72, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1
InChIKey: STJXGZZMVAELRV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 596.78, ALogP 5.28, HBA 6, HBD 3, PSA 119.05, QED 0.27
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: NWPWUFFZHOWRDZ-MWTRTKDXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.58, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: YVYGLVOVNCTONX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498, ALogP 4.83, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: UKZIJWCRDNAZJP-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain (unknown origin)/His6-tagged Max (151 residues) (unknown origin) interaction assessed as reduction in Myc/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide by EMSA relative to control
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 458.35, ALogP 5.35, HBA 8, HBD 1, PSA 120.39, QED 0.24
Compound (SMILES): N#Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: NLPOCSCDDQNFKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.5, ALogP 2.41, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3CC(C)(C)O)ccn2)cn1
InChIKey: RBNXRNXSQJWDFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.45, ALogP 2.28, HBA 6, HBD 2, PSA 101.09, QED 0.56
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: FLFMYUGDCXTOQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.8, ALogP 3.75, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCCC4)cc(F)c13)[nH]c2=O
InChIKey: LLEDTOVGLYBQOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 510.61, ALogP 2.28, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGKQOVNBSQECEZ-HUBRGWSESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase-coupled UV-vis spectrophotometric assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.55, ALogP 2.45, HBA 10, HBD 3, PSA 120, QED 0.34
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)Cc3ccccc3)CC2)n1
InChIKey: RLOLKWLPQCITPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.43, ALogP 3.53, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCCCCCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIKey: RSKSDAIMHBJJPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes after 120 mins by radioligand binding assay
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 550.76, ALogP 6.89, HBA 6, HBD 0, PSA 50.48, QED 0.14
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86
Compound (SMILES): NCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: LEKCILPGRAKRAQ-KQLGDFJMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 581.76, ALogP 3.03, HBA 10, HBD 3, PSA 128.12, QED 0.36
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human Trypsin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)C1(CC1)NC2=O
InChIKey: DWTYFAOSLFYZBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 3.17, HBA 5, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(N)ncc1C)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: HQFVEPZTMBPKDD-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.62, ALogP 4.24, HBA 9, HBD 4, PSA 148.05, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc(-c3ccccn3)no2)cs1
InChIKey: IOMCGKRBBIZMQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 308.34, ALogP 1.51, HBA 7, HBD 1, PSA 111.97, QED 0.78