lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(-c2cccc(C(=O)O)c2)cc(C(C)(C)C)c1
InChIKey: QAWGJEFTZVJTFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.44, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Clc1ccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FKDXEVQWZJEIRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459, ALogP 4.33, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: GTJDRJUXSMAVQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccc(F)cc2)c2ccc(F)cc2)s1)C(=O)O
InChIKey: VHZGFYQOILWALP-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 3.65, HBA 4, HBD 5, PSA 128.3, QED 0.17
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: YBGBGJRMHANAPP-BUXZAURWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 609.82, ALogP 4.41, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIKey: QREHBNWFOKFYBG-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 408.44, ALogP 3.18, HBA 8, HBD 1, PSA 95.34, QED 0.63
Compound (SMILES): CC1CCCN1S(=O)(=O)c1cc(NC(=O)CN2C(=O)CNC2=O)ccc1Cl
InChIKey: HBSLIVQLLDPGQP-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)O[C@H]1C[C@]4(C)C(=CC[C@H]4c4ccoc4)[C@](C)(C(=O)C[C@H]2C(C)C)C13
InChIKey: VFRPZOCWMFDRDV-NFPSAVGUSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Inhibition of IL1-beta (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 566.69, ALogP 5.26, HBA 8, HBD 1, PSA 112.27, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: YHKRZYCKKCERAZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): O=C(O)CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: IOKFMLQIXSIPMJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.68, ALogP 1.58, HBA 4, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: OJMOGUKIYRAILM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.4, ALogP 3.36, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)c5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZACFSBIBIPFAPF-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1288.38
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)sc1C(c1ccccc1)c1ccccc1
InChIKey: SBDLINHNIINGSP-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.59, ALogP 3.68, HBA 4, HBD 5, PSA 128.3, QED 0.18
Compound (SMILES): O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIKey: CDTBRAGUFMYFOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Biological Assay: The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. In such an assay, interaction of cofactor-derived peptides with human RORgammaT-Ligand Binding Domain (LBD) can be measured. The TR-FRET technique is a sensitive biochemical proximity assay that will give information concerning the interaction of a ligand with the LBD, in the presence of cofactor-derived peptides (Zhou et al., Methods 25:54-61, 2001).To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. This peptide mimics the recruitment of co-activators to RORgammaT through its interaction with the LXXLL (SEQ ID NO:1) (e.g., NR box) motifs (Xie et al., J. Immunol. 175: 3800-09, 2005; Kurebayashi et al., Biochem. Biophys. Res. Commun. 315: 919-27, 2004; Jin et al., Mol. Endocrinology 24:923-29, 2010). The RORγ-Ligand Binding Domain TR-FRET Assay was run according to the following protocol.HIS-tagged RORγ-LBD protein was expressed in SF9 cells using a baculovirus expression system. The RORγ-LBD protein was purified by glutathione sepharose chromatography. Separately, SF9 cells not expressing any recombinant protein were lysed and the lysate was added to the purified RORγ-LBD at 0.25 μl lysate (from 10,000 SF9 cells)/nM purified protein. The mixture was then diluted in assay buffer (50 mM Tris pH 7.0, 50 mM KCl, 1 mM EDTA, 0.1 mM DTT) to obtain RORγ-LBD final concentration of 3 nM in 384-well assay plate.
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.82, ALogP 4.09, HBA 6, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2-c2ccccc2Cl)CC1)c1ccc(F)cc1
InChIKey: OVCQEDRUDXVNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 451.97, ALogP 6.09, HBA 3, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1
InChIKey: JQPWLGSLPUPUQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.34, ALogP 5.79, HBA 2, HBD 1, PSA 52.47, QED 0.49
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1
InChIKey: VOIBGZQAXPGHSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 17690 nM (pChEMBL 4.75)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1
InChIKey: GAIQLULWKFSVPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 253.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.54, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): Cl.O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1
InChIKey: HQNXKQZUPGQMPB-MERQFXBCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 2.02, HBA 6, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Cc1cccc(C)c1N1C(=O)CNC2(CCN(C)CC2)C1=O
InChIKey: NGNURDZMIVEXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 301.39, ALogP 1.23, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: DLTOUHYAOSUGTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.86, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2cc(F)c(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: BRUPDNWJCDFHGF-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.98, ALogP 5.11, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3
InChIKey: MCRKHQBQOAINHY-VSUHRXMYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 314.43, ALogP 3.63, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): O=C(c1cn(CCCCCF)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: WBLLMFXPGHZFFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at C-terminally prolink-tagged mouse CB2 receptor expressed in CHOK1 cells harboring beta-galactosidase enzyme fused beta-arrestin assessed as increase in beta-arrestin recruitment after 90 mins by chemiluminescent assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.51, ALogP 6.18, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccccc1
InChIKey: CNYLAOOHUMZJOL-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.39, ALogP 4.51, HBA 3, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): Cc1noc(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: AKSNYNJHAYPMMV-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.46, ALogP 4.31, HBA 5, HBD 2, PSA 100.88, QED 0.63
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(Cl)c3)cnn2)C1
InChIKey: XVYKBFYMKIHMAH-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.77, ALogP 1.92, HBA 6, HBD 1, PSA 91.14, QED 0.86
Compound (SMILES): C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21
InChIKey: LCQSLPADLYHOIN-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding affinity to wild-type human partial length LATS2 (Q641 to V1088 residues) expressed in mammalian expression system assessed as dissociation constant by Kinomescan method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 5.13, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: AWCGJEFUHUSFBQ-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.66, ALogP 5.01, HBA 4, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HEQSFVQQKYCQDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)c5sccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SOFFPXUEJHXWFX-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 518.64, ALogP 4.09, HBA 9, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: AUNDWVKZNXIPOT-PZBRIFFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 669.86, ALogP 2.54, HBA 9, HBD 7, PSA 171.82, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: DXFMYTYPRZRDLL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.39, ALogP 3.72, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncc5ccccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: JEGOZEYWJOCXNL-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 497.6, ALogP 4.44, HBA 7, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: LFYHKOFPAUGDBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.59, ALogP 1.62, HBA 10, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: NBAJSHKXFFMTLV-GDLZYMKVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to FC-tagged human PDL1 by SPR assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.59, ALogP 4.62, HBA 7, HBD 3, PSA 124.7, QED 0.25
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIKey: RRMRZEPZBBYIFL-CULRIWENSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 1, PSA 68.33, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
InChIKey: QQACCKGUPJZXOZ-MKJGCKHTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.801 nM (pChEMBL 9.100000381469727)
Descriptors: MW 784.98, ALogP 6.77, HBA 9, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C[SeH])NS(=O)(=O)c1ccc(C)cc1
InChIKey: FPMGUQFYZRQIES-WCQYABFASA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIKey: ORTDLNZBBWXSKF-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 595.17, ALogP 5.58, HBA 8, HBD 1, PSA 88.02, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: ZSOCOMKAVZVRKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.48, ALogP 5.66, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): CC(=O)Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: DWSUKRNMTOHVHO-CYBMUJFWSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.55, ALogP 2.22, HBA 10, HBD 3, PSA 125.03, QED 0.51
Compound (SMILES): CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MDDXVZKTEGZBDD-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.93, ALogP 1.69, HBA 6, HBD 3, PSA 103.17, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1)C(C(=O)N/N=C/c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: MJTAIJKIQBWBCR-RYQLWAFASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 489.51, ALogP 1.5, HBA 7, HBD 2, PSA 137.37, QED 0.29
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HFUBFGZYEUTYOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.45, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIKey: XTZOWCVPOQNSNK-LAUBAEHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.9, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1C1CCCCC1
InChIKey: AYEWGKWGWGVEHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.82, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: VBEHOVKBDIZCCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.42, ALogP 6.32, HBA 3, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc1ccccc1
InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.97, ALogP 1.64, HBA 7, HBD 2, PSA 149.7, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccoc1
InChIKey: KBNKHXPSZAYJCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.32, ALogP 1.75, HBA 7, HBD 2, PSA 119.86, QED 0.82
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CC1
InChIKey: SYNKNGKRJNDNAW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 2, PSA 87.97, QED 0.37
Compound (SMILES): CC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: SABMBLXWESIUCC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 464.53, ALogP 1.94, HBA 8, HBD 2, PSA 112.3, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCC(c3ccccc3)C2)C1
InChIKey: RMACRKNETAJHEE-YSSOQSIOSA-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 284.36, ALogP 1.74, HBA 3, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FCMTXPLOXVWXBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 561.45, ALogP 6.33, HBA 6, HBD 1, PSA 75.94, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: LMYITNSUMJTWHP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.33, ALogP 2.61, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC#Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: ODAULZSWPJYYBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.28, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.56
Compound (SMILES): NC1=Nc2cc(OCCCN3CCCC3)c(OCC3CC3)cc2C12CCCC2
InChIKey: LBOYBJFHDJIIDQ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.54, ALogP 4.15, HBA 5, HBD 1, PSA 60.08, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: INTMVZKGQXMUML-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.56, ALogP 3.25, HBA 4, HBD 3, PSA 107.19, QED 0.47
Compound (SMILES): C[C@H]1CCN(C)C(=O)C[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CN2C(=O)[C@H](CCc3ccccc32)NC(=O)C[C@H](Cc2ccc(Cl)cc2)N1
InChIKey: UGHDPWZRELJRPY-PLUSWFGESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by TR-FRET assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 727.13, ALogP 5.37, HBA 5, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)Oc1ccc(-c2nnco2)cc1
InChIKey: UPFIGKNEXDPWKJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of C-terminal recombinant human ClpP (57 to 277 amino acids) expressed in Escherichia coli Rosetta2 cells using Suc-Leu-Tyr-AMC as substrate incubated for 1 hr and measured for 90 mins by fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.36, ALogP 4.78, HBA 6, HBD 0, PSA 78.36, QED 0.33
Compound (SMILES): Cl.Cl.NCCOc1ccc(NC(=O)c2ccc(OCCN)c(-c3ccc(F)c(F)c3)c2)cc1-c1ccc(F)cc1
InChIKey: LNUFJJAUSXORAT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of inhibited beta-catenin D145A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 27980 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.54, ALogP 5.37, HBA 5, HBD 3, PSA 99.6, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCN(CCCC#Cc1ccccc1)CC2O
InChIKey: ARMFSRIEIRUWLQ-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 membranes after 120 mins by scintillation counting method
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 335.45, ALogP 3.42, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): CC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2cccc(O)c2)n1)S(C)(=O)=O
InChIKey: UGPOTDKTCTWFSI-VLIAUNLRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 2.81, HBA 6, HBD 1, PSA 89.38, QED 0.87
Compound (SMILES): COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WYNGALYICWAFCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 534.69, ALogP 3.75, HBA 8, HBD 1, PSA 86.82, QED 0.39
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cccc(F)c2)[nH]c2ccccc12
InChIKey: QKKGSDSZOLZEFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCC(=O)N(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: IXHKCLYTOHYHBC-HKBWQBMFSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88838
Assay: Binding affinity to recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 657.64, ALogP -6.04, HBA 11, HBD 9, PSA 341.61, QED 0.11
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)no2)C1
InChIKey: VPLQNBYFNUEOOI-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 318.28, ALogP 1.9, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3cc(F)ccn3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: HCMOOECJALJBCT-IRJFHVNHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.64, ALogP 2.96, HBA 7, HBD 2, PSA 117.43, QED 0.52
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZVGOAHQURMYHV-RCCKNPSSSA-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 = 370.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.29, ALogP 2.09, HBA 6, HBD 3, PSA 130.72, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
InChIKey: PWDLXPJQFNVTNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to CDK1 (unknown origin)
Measurement: Kd = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.51, ALogP 4.26, HBA 7, HBD 3, PSA 108.64, QED 0.46
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC2CCCCC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GMDAQACCLFTFJO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 582.21, ALogP 7.43, HBA 5, HBD 3, PSA 84.22, QED 0.18
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s2)cc1
InChIKey: AJARGXRFXXZXFA-FQEVSTJZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.62, ALogP 3.39, HBA 6, HBD 5, PSA 146.76, QED 0.14
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VFQBCISACJQDMK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1195.3
Compound (SMILES): Cn1cc(-c2cnc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cn1
InChIKey: LCQRHTRMMYJKTN-GFCCVEGCSA-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 297.32, ALogP 0.16, HBA 7, HBD 1, PSA 99.73, QED 0.81
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: MACNYKLUIOMLPQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.37, ALogP 3.52, HBA 5, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: BBTNLAWYSZPTDU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CCCN1CCCCCC1
InChIKey: NLIHCFLIRNSJOH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.81, ALogP 3.51, HBA 4, HBD 0, PSA 38.38, QED 0.87
Compound (SMILES): CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O
InChIKey: GULSIMHVQYBADX-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 603.54, ALogP 6.57, HBA 5, HBD 1, PSA 93.14, QED 0.29
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCCC(C)(C)C(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LWTSCCBAPJVBLF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 558.68, ALogP 6.06, HBA 6, HBD 1, PSA 98.19, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12
InChIKey: FEWLFECITKFLDY-QUCCMNQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cycE1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.54, ALogP 4.43, HBA 6, HBD 3, PSA 74.48, QED 0.55
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIKey: BFPYSJMEGNMOPV-ARFHVFGLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.47, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: BPIFALCAPCGTGS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.77, ALogP 3.37, HBA 4, HBD 2, PSA 81.57, QED 0.77
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCn1c(-c3ccccc3)nc(-c3ccccc3)c1-c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: SNMQECZWISGXCL-SJRXAROESA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss mouse serum using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.82, ALogP 7.43, HBA 8, HBD 1, PSA 76, QED 0.16
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3cccc(F)c3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: QMYYGGXZTHLJJT-LBZQVFOQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.66, ALogP 3.56, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3[N+](=O)[O-])ccc2cc1O
InChIKey: YMYATBOUFSZSSG-FNORWQNLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: RGQYKZXPTCPUQL-DQEYMECFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 600.7, ALogP 3.13, HBA 8, HBD 6, PSA 179.52, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: BVJKSLJMTUHQJM-XCZPVHLTSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 612.76, ALogP 4.79, HBA 7, HBD 5, PSA 159.29, QED 0.07
Compound (SMILES): Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNc2nc3ccccc3[nH]2)n1
InChIKey: GNNSQRCNGKMKCH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.45, ALogP 3.14, HBA 6, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)NC(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: FNOPPQSAZKHHOG-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 608.74, ALogP 6.4, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: BVXCEGVHLHLJKG-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 642.88, ALogP 3.52, HBA 8, HBD 6, PSA 141.18, QED 0.09