lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: ARHYUUNSDCDOJQ-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.6, ALogP 2.38, HBA 5, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3c(F)cccc3F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: OWWGNLVYRPJIMB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 503.34, ALogP 6.86, HBA 4, HBD 3, PSA 79.04, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)CC3CCCCO3)c2)NC(=O)N1
InChIKey: ROLBRAIXCQFDRN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 520.57, ALogP 3.61, HBA 5, HBD 4, PSA 128.45, QED 0.39
Compound (SMILES): CCCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1
InChIKey: DZZLMMLZFCVOEK-ZFEZZJPFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.58, ALogP 7.52, HBA 7, HBD 1, PSA 77.19, QED 0.15
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCC3)c(F)c1)C2
InChIKey: UNBGRCPLGVGKJS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.56, ALogP 4.87, HBA 4, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(C)Cc3nc(C)c[nH]3)c2)NC(=O)N1
InChIKey: PIQJDFQLRVGKOS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.56, ALogP 3.2, HBA 5, HBD 5, PSA 147.9, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)cc1Oc1cccc2ocnc12
InChIKey: HJNRLKPQQMXIKI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.65, ALogP 3.58, HBA 6, HBD 0, PSA 91.29, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C
InChIKey: QWZSBBNDQSMMJM-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.51, ALogP 2.5, HBA 6, HBD 2, PSA 89.15, QED 0.66
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: IBSOPQYKTQLOPF-LBNVMWSVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.59, ALogP 5.93, HBA 6, HBD 2, PSA 107.44, QED 0.29
Compound (SMILES): COc1cc2s[nH]c(=O)c2cc1OC
InChIKey: YUHYVLUZRNDPTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 211.24, ALogP 1.61, HBA 4, HBD 1, PSA 51.32, QED 0.82
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: RDQNZNJMEWWMRU-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.6, ALogP 2.04, HBA 10, HBD 1, PSA 120.7, QED 0.52
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIKey: KWZZDFIUKWTKDC-BULTVDLSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1
InChIKey: ZTVZRLVVINGLIZ-AEKUSUEZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 863.98, ALogP 4.33, HBA 11, HBD 5, PSA 202.85, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: SRNWOUGRCWSEMX-ZIXUEBECSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of full length GST-tagged SIRT6 (unknown origin) assessed as de-octanoylation using acyl substrate
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 559.32, ALogP -3.28, HBA 17, HBD 8, PSA 291.52, QED 0.14
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(C(=O)NCCN2CCCCC2)cc(-c2ccccc2CN2CCOCC2)c1
InChIKey: MNJYGSLYOIQUFC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.77, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIKey: ZKTBVCBTPKBWDX-YPXUMCKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate after 60 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.76, ALogP 4.88, HBA 5, HBD 2, PSA 82.51, QED 0.39
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CC(O)OC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: ZFQJZCLZWSFFDX-WZENJKSDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.46, ALogP 1.36, HBA 7, HBD 3, PSA 109.5, QED 0.59
Compound (SMILES): C[C@H](O)c1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: FWWMFBLDMYZUAD-OEIUOCRHSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.49, ALogP 3.31, HBA 7, HBD 5, PSA 131.66, QED 0.33
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2ncccc2c1
InChIKey: GHBTUBLEQJMGTP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 573.48, ALogP 7.19, HBA 5, HBD 2, PSA 97.11, QED 0.2
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: SCJUSEQRHBAMBO-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.53, ALogP 1.9, HBA 7, HBD 2, PSA 138.37, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: UUFVSGRELDGPGL-QJRAZLAKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.58, ALogP 5.46, HBA 3, HBD 3, PSA 103.7, QED 0.18
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(N3CCCCC3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: AKIKOAZBDBXVNV-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.57, ALogP 4.46, HBA 8, HBD 2, PSA 118.31, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OLQUNWGZDAWVKP-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 643.01, ALogP 9.97, HBA 3, HBD 2, PSA 52.57, QED 0.2
Compound (SMILES): CN(Cc1ccc(OCCCN)cc1)c1nc2ccc(Oc3ccc(F)cc3)cc2s1.O=C(O)C(F)(F)F
InChIKey: HRYWSOHWEQKZSO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 437.54, ALogP 5.59, HBA 6, HBD 1, PSA 60.61, QED 0.35
Compound (SMILES): COc1ncc(-c2nc3c(C)nc(N)nc3n(C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VABHZMQJUZDGNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.46, ALogP 1.76, HBA 10, HBD 2, PSA 154.98, QED 0.43
Compound (SMILES): CCCCCC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: IOPVWMXAOHLRBD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.52, ALogP 2.22, HBA 5, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3cnco3)nc12
InChIKey: ZJVGXSYTKKSHGD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.39, ALogP 4.1, HBA 7, HBD 3, PSA 118.96, QED 0.36
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4cccc(F)c4)n(C4CCOCC4)c3n2)cc1
InChIKey: NSIQZZLWJHBVJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.62, ALogP 5.15, HBA 9, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): COc1c(NS(=O)(=O)c2ccccc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: MXWAGDMLMXFGDH-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.43, ALogP 3.47, HBA 7, HBD 2, PSA 115.07, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: GAZHULPXZIYCQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.45, ALogP 3.36, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): CN1CCN(c2cc(Nc3ccnc4cc(Cl)ccc34)cc(N3CCN(C)CC3)c2)CC1
InChIKey: OQMAHRYYHFXPBK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.02, ALogP 4.14, HBA 6, HBD 1, PSA 37.88, QED 0.64
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(Nc2ccccc2CN2CCCCC2)cc(C(=O)NCCN2CCCCC2)c1
InChIKey: JDNDSLUKZJXACE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 574.81, ALogP 4.85, HBA 6, HBD 3, PSA 79.95, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4cnccc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIKey: HHNIDAGYYRLQRB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.84, ALogP 5.33, HBA 4, HBD 1, PSA 75.97, QED 0.48
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: ISXDIWFHUHLHNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.57, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ARXKEWHGVJOKJC-LNKLPLKLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2957.65
Compound (SMILES): CN1CCN(Cc2ccccc2Nc2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)CC1
InChIKey: DYYAZWGDSDERIM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.86, ALogP 4.33, HBA 7, HBD 3, PSA 49.05, QED 0.3
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: JHTHTQXXWVZSTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-Methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.49, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: PCPQPMXPSNGQKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.55, ALogP 3.74, HBA 7, HBD 4, PSA 114.52, QED 0.39
Compound (SMILES): O=C(NC[C@H](O)CO)c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2
InChIKey: FAYYVVGMMQLIHA-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.24, ALogP 2.33, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): COc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1
InChIKey: BOZCXHJHINBWSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 418.49, ALogP 3.62, HBA 9, HBD 2, PSA 105.91, QED 0.43
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Br)cc2)c(Cl)c1
InChIKey: MTJAXRJQQMHEOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.14, ALogP 5.91, HBA 3, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(O)c(O)c(C(=O)O)n2)c1
InChIKey: AEIGVIQCIIKPNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 246.22, ALogP 1.56, HBA 5, HBD 3, PSA 103.54, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ADEKZSCSCOJGQT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 616.55, ALogP 8.2, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)C1CCNCC1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PECGASSLFFUEJC-YVTBVZOKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2789.49
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Br)cc2)c1
InChIKey: ITIAJFABKUNVBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.19, ALogP 3.31, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): C#CCCC(=O)NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: ZECAITLWVXGIBW-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 871.82, ALogP 6.72, HBA 7, HBD 5, PSA 149.49, QED 0.06
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2
InChIKey: BJIFWRCDSZFABA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.47, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): C[C@H]1c2n[nH]cc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: RLIXQSWDLDFNLY-QHIQZGGMSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N(C)C)cc2)ncc1-c1csc(C(=O)O)c1
InChIKey: DQOKLLLQTINBSI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.44, ALogP 3.36, HBA 7, HBD 2, PSA 104.65, QED 0.66
Compound (SMILES): CC(F)(F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: DKIWJWSKVCKJPV-RLFYNMQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 459.38, ALogP 3.1, HBA 7, HBD 2, PSA 111.72, QED 0.64
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1C(O)c1ccc(-n2cccn2)cc1
InChIKey: ZYEKFNSWUWSALY-WZENJKSDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 1.54, HBA 7, HBD 3, PSA 109.5, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(C#N)c2)C1=O.Cl
InChIKey: IAZDDILBNXPPPT-GMUIIQOCSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.97, ALogP 2.32, HBA 6, HBD 2, PSA 110.06, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccnc3C(F)(F)F)cc2)nc2ccccc12
InChIKey: FYXZUHQGTBSSGB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 394.35, ALogP 5.68, HBA 3, HBD 1, PSA 63.08, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c2)nc1
InChIKey: VSLXXHLXFCOOEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 5851 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.52, ALogP 5.3, HBA 5, HBD 3, PSA 75.28, QED 0.42
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCn4cc(-c5ncnc6[nH]ccc56)cn4)c3)nc(N)nc2s1
InChIKey: LPBQAXKPNDTODN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.65, ALogP 4.68, HBA 10, HBD 3, PSA 149.52, QED 0.21
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YWGAKIGNXGAAQR-DLPAQYCSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to STING R232 mutant (unknown origin)
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 570.47, ALogP -0.06, HBA 6, HBD 5, PSA 156.94, QED 0.32
Compound (SMILES): Cc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KXQNJERWXJQIIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.48, ALogP 6.42, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QCVJVANZISERGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.54, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: KYEUEHIEGVMGCC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.6, ALogP 4.68, HBA 5, HBD 0, PSA 72.91, QED 0.6
Compound (SMILES): O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: YNYXAUDOILNQIE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.54, ALogP 5.65, HBA 6, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): O=C(CCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: VENVNABVJGXCEW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.27, ALogP 0.84, HBA 4, HBD 4, PSA 107.11, QED 0.48
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1CC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIKey: GZKBVKWHDYCZOW-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 581.52, ALogP 2.54, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): Clc1ccc([C@@H]2CCN[C@@H]3CCOC[C@@H]32)cc1Cl
InChIKey: PIXOGOBBLIUKCM-MISXGVKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.2, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc(C(=O)O)ccc1-c1cncc(-n2ncc3ccc(NC(C)C)cc32)n1
InChIKey: RVBGRABSPJIVJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.44, ALogP 4.01, HBA 7, HBD 2, PSA 102.16, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC3CCCC3)c3ccccn3)ns2)n1
InChIKey: WXMLIAOKBBWWGW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 471.59, ALogP 4.64, HBA 9, HBD 3, PSA 108.71, QED 0.32
Compound (SMILES): CC(C)c1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1
InChIKey: DWWPWTHVNAPLLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 274.28, ALogP 2.38, HBA 5, HBD 3, PSA 103.54, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(-c3cncc(C(=O)N[C@@H](Cc4cccnc4)C(=O)NC4(C#N)CC4)c3)cc2)CC1
InChIKey: VZZSKROUIHBEPI-MHZLTWQESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 523.64, ALogP 2.4, HBA 7, HBD 2, PSA 114.25, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: PJKBOZXYEDFYLA-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.91, ALogP 3.42, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CCOc1ccc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)c(Cl)c1
InChIKey: CQMACGRIWWWPIM-GFUIURDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.84, ALogP 4.46, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2n1
InChIKey: WJBLNNZTJNTACO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.34, ALogP 2.92, HBA 8, HBD 1, PSA 163.5, QED 0.37
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1C(=O)c1ccccc1-2
InChIKey: SKEKIJTZKBUMQX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 4.52, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCNC(=O)CCCCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VSUAILRSNOAEPN-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 7519 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1286.82
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(F)nc2)CC1
InChIKey: VBBPTJBIXWFFTD-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.57, ALogP 2.07, HBA 5, HBD 2, PSA 94.64, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UKXSFBSFRKWZMH-BYPGACHISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3363.72
Compound (SMILES): CCS(=O)(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: PEMXENOCOFZFLT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 309.4, ALogP 0.82, HBA 5, HBD 1, PSA 82.19, QED 0.9
Compound (SMILES): O=C(O)c1ccc(C[C@H]2Sc3c(F)cccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
InChIKey: PCSNIFNWCGAZSW-HXUWFJFHSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells assessed as potentiation of EC20 glycine-induced ion flux by HT assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.46, ALogP 5.79, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccncc3)c2)ccc1F
InChIKey: MZRCCMMKNFJJEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 424.44, ALogP 4.55, HBA 6, HBD 1, PSA 85.07, QED 0.46
Compound (SMILES): COc1cc([C@H]2c3c([nH]c4ccccc34)[C@@H](C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)[C@H]3C(=O)OC(=O)[C@@H]23)cc(OC)c1OC
InChIKey: QFZOZCIBDOMNNQ-GTJOBJBCSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of [35S]methionine-labelled human recombinant His6-tagged CK2alpha/MBP-tagged CK2beta (unknown origin) interaction incubated for 1 hr by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 610.62, ALogP 4.33, HBA 9, HBD 1, PSA 133.46, QED 0.24
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: DEEDEKNDTOQSFH-SIXWZSSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.81, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.76
Compound (SMILES): COc1c(OCCOCCOc2cn(CCOCCOc3cccc([C@H](O)C4CCN(CCc5ccc(F)cc5)CC4)c3OC)nn2)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DILCTHHRPVNSKZ-CDKYPKJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium release preincubated for 15 mins followed by 5-HT addition measured every 1.7 secs for 60 secs by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 944.13, ALogP 7.12, HBA 14, HBD 2, PSA 142.26, QED 0.05
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: SCQBQJIZZMUKGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.41, ALogP 5.35, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): CCc1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: JHSFUVYUEVKLTM-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.49, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.4
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(Cc2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc(Cl)cc1
InChIKey: YHWGVIBDFKGANC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 542.85, ALogP 6.74, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: JCUKUFKZPAIEFL-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.56, ALogP 2.89, HBA 6, HBD 1, PSA 101.07, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3ncnc(NCc4nc(O)c(O)c(C(=O)O)n4)c3c2)cc1
InChIKey: JDZCKLDSGSBWLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.39, ALogP 2.21, HBA 10, HBD 4, PSA 163.47, QED 0.36
Compound (SMILES): CCCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: NVOLQOLIKBYGFU-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 511.62, ALogP 5.92, HBA 6, HBD 2, PSA 107.44, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: HONRHPVMYYIRBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 343.36, ALogP 2.04, HBA 6, HBD 1, PSA 102.15, QED 0.78
Compound (SMILES): Cc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HHBBCKXNKNEFRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.5, ALogP 3.89, HBA 7, HBD 2, PSA 110.86, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cnc4c(c3)CCC4)c2)NC(=O)N1
InChIKey: GQOZRIFEAHMPJT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.57, ALogP 3.78, HBA 5, HBD 5, PSA 140.9, QED 0.25
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(N4CCCC4)cc3)c(O)c(O)c12
InChIKey: GDCWTQZIYLQMCS-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.49, ALogP 3.46, HBA 8, HBD 4, PSA 140.31, QED 0.26