lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: PRHZGCBKSLPIAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.57, ALogP 4.63, HBA 7, HBD 1, PSA 117.05, QED 0.44
Compound (SMILES): COc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: JKPCNONPPLQAKB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.81, ALogP 5.62, HBA 5, HBD 2, PSA 73.31, QED 0.48
Compound (SMILES): CNc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: GVHOOSWGDIAYGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.39, ALogP 2.4, HBA 7, HBD 2, PSA 97.35, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccco3)CC2)nc2ccsc12
InChIKey: WMIDHLARPIYJLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase infected in human MT4 cells assessed as reduction in biotin-dUTP incorporation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 459.58, ALogP 5.64, HBA 8, HBD 1, PSA 87.21, QED 0.4
Compound (SMILES): CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZHTUVSJVLAGDGJ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.53, ALogP 1.22, HBA 9, HBD 1, PSA 115.95, QED 0.62
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1
InChIKey: FWLHRSUMHBQBMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD2 (1 to 583 residues) expressed in Escherichia coli Rosetta2 (DE3) using activated DNA as substrate after 1.5 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
InChIKey: ZQOOZRXNZQVSIV-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh-induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.54, ALogP 5.13, HBA 3, HBD 0, PSA 27.69, QED 0.4
Compound (SMILES): CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: GHGRFXTYCAUIBL-HRAATJIYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human EDG3-Ga15-bla expressed in HEK293T cells after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 468.58, ALogP 4.88, HBA 6, HBD 3, PSA 105.67, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: YOELNZYRZIJSGB-FIHZCICZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.54, ALogP 3.55, HBA 6, HBD 5, PSA 128.61, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
InChIKey: WGOPEMXYZMAKER-YKPIBRNVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Reversible competitive inhibition of human cathepsin L using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity preincubated for 30 mins followed by substrate addition
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1387.53
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Br)cc1
InChIKey: LAJQBTOAEXIFQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.39, ALogP 5.02, HBA 7, HBD 0, PSA 65.6, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccnc3)cc2)cc1
InChIKey: KQAOXJFUGXGGPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.58, ALogP 3.97, HBA 5, HBD 2, PSA 105.23, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)c(F)c2)cc1
InChIKey: DZUAIKQCQQBQJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of RORgammat in anti-CD3/CD28 stimulated human PBMC derived CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring reduction in IL-17A level after 7 days by flow cytometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.56, ALogP 5, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): N=C(NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CCC1
InChIKey: RSPMIYMSILQYLZ-XYPUQJIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 870.02, ALogP -1.91, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: XHNIEVIJHDHWDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 3.76, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: IOOIXMLDMFUMAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 1253.5 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCc1ccccc1
InChIKey: MTWDWEAIUXPPFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.44, ALogP 4.05, HBA 7, HBD 1, PSA 94.4, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: SUMQWZPREGGMNQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.61, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: LNVZNRXPXXHWQJ-SJIPCVTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by IMAP based TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 601.74, ALogP 7.05, HBA 7, HBD 0, PSA 62.32, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: MBWGKDULZVJAOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 2103.1 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.33, ALogP 1.59, HBA 6, HBD 4, PSA 164.66, QED 0.37
Compound (SMILES): FC(F)(F)Cn1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: JSGDESHALYEAHD-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.2, ALogP 1.78, HBA 5, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: WARZELRSSRZTCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused RORB LBD (unknown origin) expressed in mouse neuro2A cells assessed as inhibition of transcriptional activity after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.56, ALogP 4.59, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: HRHFNXITLYXAQR-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 515.61, ALogP 2.84, HBA 8, HBD 2, PSA 113.48, QED 0.39
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1
InChIKey: FCGUGPKEDATUBQ-BIYDSLDMSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): O=c1cc(Cc2cccc(-c3cc(Cl)cc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: RCHWRPINZNOPGI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.75, ALogP 3.7, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: GQYWMELDXMRFKZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.37, ALogP 0.07, HBA 6, HBD 1, PSA 90.17, QED 0.87
Compound (SMILES): CC(C)Nc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1
InChIKey: ZKCSHTWHAVTEDI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 330.37, ALogP 2.92, HBA 7, HBD 3, PSA 106.75, QED 0.77
Compound (SMILES): CN(C)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: RJVKRHRSUWZTCX-LVZFUZTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.5, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: IIJWYFPAKYPUIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.6, ALogP 4.59, HBA 8, HBD 2, PSA 89.77, QED 0.49
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-]
InChIKey: VHBYMMLXSGUTDF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.75, ALogP 6.48, HBA 5, HBD 1, PSA 55.74, QED 0.18
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4scnc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: JPIZEYQLWAJSNQ-BTYSMDAFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.58, ALogP 3.01, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2
InChIKey: IYRFDVHTCZXWCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.3, ALogP 3.07, HBA 6, HBD 3, PSA 113.96, QED 0.61
Compound (SMILES): OCc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: YBIAJANCYGYOLK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.48, ALogP 4.04, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1
InChIKey: NJSBTVPSISSHNU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.58, ALogP 4.35, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: FMPWYORBZHRGIE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.45, ALogP 2.55, HBA 8, HBD 4, PSA 112.81, QED 0.43
Compound (SMILES): COc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: FMSGHWWENVVKGG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 3.42, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FCIYCEHYJXMAOI-JWQCQUIFSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 436.52, ALogP 4.42, HBA 5, HBD 1, PSA 71.25, QED 0.48
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2cccc(C=O)n2)ncc1C#N
InChIKey: LLKJNWLQWOLODU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.37, ALogP 1.89, HBA 7, HBD 2, PSA 120.24, QED 0.58
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: YOKUNNSAZUOEON-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.32, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CCOC(=O)Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: XLQFBIPTVNETRD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.83, ALogP 6.01, HBA 4, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Fc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: KIWFXCZHAILNCX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): COc1cc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)ccc1C#N
InChIKey: JEEZZJOSUGMGIG-AREMUKBSSA-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 at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.54, ALogP 3.66, HBA 5, HBD 1, PSA 85.67, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: RTSNYWQTWZNAQP-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.07, ALogP 5.17, HBA 7, HBD 0, PSA 101.58, QED 0.17
Compound (SMILES): Nc1oc2c(F)nc(F)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WEXCFBZEGNHVSB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 313.67, ALogP 4.22, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CCCc1cc(O)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: VYUQZEXRXAXQKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 247.25, ALogP 1.62, HBA 5, HBD 2, PSA 88.24, QED 0.86
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1
InChIKey: KWUXKJRKEMYSCZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): Cc1cc(OCc2ccccc2)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: OKWTXEOPPSGVKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: SYKBZXMKAPICSO-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CCN1
InChIKey: NIERBMRJTAWKCF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 416.31, ALogP 3.51, HBA 5, HBD 1, PSA 62.53, QED 0.71
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: CNDSIFCMFBHBNW-OPXMRZJTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.68, ALogP 6.92, HBA 6, HBD 3, PSA 75, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F
InChIKey: QPYFGBHNBPDOFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 426.43, ALogP 2.71, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: FOEQJLVTQLQGHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 268.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.42, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: XXZZSGAKOMZPLQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.49, ALogP 2.44, HBA 7, HBD 1, PSA 62.75, QED 0.87
Compound (SMILES): COc1cc(CC(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
InChIKey: WHKWYCMXCHKNSQ-OAQYLSRUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of 10mer-Thr-FAM peptide by TR-FRET assay
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.51, ALogP 4.16, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: YQDALLBKLTWBJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.72, ALogP 6.34, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZRRIGKURYVZVQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 551.62, ALogP 7.36, HBA 5, HBD 1, PSA 93.14, QED 0.19
Compound (SMILES): Cc1cc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)ccn1
InChIKey: JBCUTXHXGUPSMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.77, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21
InChIKey: LOSIDNZHKAVMKF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.41, ALogP 4.35, HBA 4, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cn1
InChIKey: HDNSOCZDMSVBGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 299.29, ALogP 2.14, HBA 6, HBD 2, PSA 119.31, QED 0.7
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: OUNADCPYEMRCEK-YDUDUXBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 884.16, ALogP 6.56, HBA 12, HBD 3, PSA 186.2, QED 0.15
Compound (SMILES): O=C(CC[C@@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-GOSISDBHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cc(Cl)ccc32)n1
InChIKey: XTNQQHNHHHQJOC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.96, ALogP 2.31, HBA 9, HBD 1, PSA 116.23, QED 0.63
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: VZIJGKGTUGOXGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.33, ALogP 2.19, HBA 7, HBD 3, PSA 151.09, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1cccc2ccccc12
InChIKey: NAMOAVDJMCXYQP-XWZYVCQESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 799.92, ALogP 5.39, HBA 8, HBD 6, PSA 184.19, QED 0.08
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: KHXCAELRMQZJBJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 717.75, ALogP 7.09, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(CSc3ccccc3)nn2)cc1
InChIKey: ZEFNZLHFNATJBY-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 monomeric capsid protein by surface plasmon resonance
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 501.61, ALogP 4.04, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NTDYHOXTZCSNKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.53, ALogP 7.05, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC(C)(C)C1
InChIKey: QILCXBIXMCKMRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.44, ALogP 5.6, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCOC(=O)N1CCc2sc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](F)[C@H](O)[C@H]4O)c(O)cc3C)cc2C1
InChIKey: JRDIMDDSSRRUQI-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495.57, ALogP 2.36, HBA 8, HBD 4, PSA 119.69, QED 0.5
Compound (SMILES): COc1ccc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: SOTHYLMUQRADIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.48, ALogP 3.44, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3cccc(Cl)c3)cc2O)c1
InChIKey: NCASPJRQDUQONI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COc1cc2c(=O)n([C@@H]3CCCNC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: MGCBQJWHAMOVKQ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 23.45 nM (pChEMBL 7.630000114440918)
Descriptors: MW 378.43, ALogP 2.97, HBA 6, HBD 2, PSA 81.17, QED 0.54
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(Cl)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIKey: PJLHZPFIYHRJJO-QYZOEREBSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.86, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: YXCYCZLJJZKMJO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.4, ALogP 5.64, HBA 7, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-AOOOYVTPSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIKey: WELBRTWQUYGMIQ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.54, ALogP 4.17, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: NNCSPRKJJPZTHM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.4, ALogP 6.47, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21
InChIKey: HLIFLDZPNSSPFI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24-phd-bromo (P790 to P977 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3.24, HBA 6, HBD 0, PSA 73.02, QED 0.48
Compound (SMILES): CCCCOC1OCC(CNC(=N)N2C[C@@H](O)[C@H](O)[C@@H](O)C2)O1
InChIKey: KFDSACNULZCQBB-YSPJCORJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 5 mins followed by p-nitrophenyl-beta-D-galactopyranoside substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP -1.58, HBA 7, HBD 5, PSA 127.5, QED 0.22
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1
InChIKey: QXENEAFPGMVLAD-BQYQJAHWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3KCbeta/PIK3R1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP 4.14, HBA 8, HBD 1, PSA 86.69, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(C)CC4)cc3C)ncc2Cl)c1
InChIKey: VPLWPAJBSUKCFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 91.15 nM (pChEMBL 7.039999961853027)
Descriptors: MW 536.08, ALogP 5.07, HBA 8, HBD 3, PSA 94.65, QED 0.23
Compound (SMILES): CS(=O)(=O)C1(c2cc(C3=CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: BGTJHXYQADHXJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.48, ALogP 3.46, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1cc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: GWSXEQILOPSURJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.54, ALogP 3.84, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): CNc1nccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: VOVKUEBSMPEEHC-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 0.97, HBA 10, HBD 1, PSA 111.47, QED 0.77
Compound (SMILES): Nc1ccc2oc(-c3ccco3)nc2c1
InChIKey: BAPKXAQKALAXCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 200.2, ALogP 2.67, HBA 4, HBD 1, PSA 65.19, QED 0.61
Compound (SMILES): CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FXNYGXLDWBGWOW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.97, ALogP 4.98, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: ZKEUFSFPGJUPGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.58, ALogP 3.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Cl)cc3)ncc1CC2
InChIKey: AGPQNNSQYCHUHR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.8, ALogP 2.47, HBA 6, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(S(=O)(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: SAISVWWVYLHQOK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 520.7, ALogP 2.43, HBA 9, HBD 0, PSA 91.34, QED 0.44
Compound (SMILES): CN1CCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)CC1
InChIKey: VOWSMTDZMBRMCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.99, HBA 5, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(OC(F)(F)F)n3)n2)C1
InChIKey: MQELCCGCZSQGHW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.39, ALogP 5.03, HBA 7, HBD 2, PSA 84.85, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HPBBAVVXPXDOIU-XIEYBQDHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 887.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.55, ALogP 3.11, HBA 6, HBD 2, PSA 91.03, QED 0.46
Compound (SMILES): C[C@@H](Nc1cc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: SICOBUZBFFTRIB-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 379.43, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.77