lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VWGYLUAZHMVDFB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 572.06, ALogP 5.59, HBA 8, HBD 2, PSA 105.86, QED 0.22
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: OXIPDDGLJYYMCA-WOJGMQOQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 442.6, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc(C)c(C)[nH]3)n[nH]2)cc1Cl
InChIKey: JOBFQBZQRTUXEZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 3.33, HBA 4, HBD 3, PSA 95.69, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccc(F)cc3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: BOGHCYTWOTXDMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 23260 nM (pChEMBL 4.630000114440918)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N2
InChIKey: BJEMXGVBGXOMJN-DXVZALGRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 2161.02
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(F)cc1
InChIKey: SMDQFUGCZCQACS-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.49, ALogP 2.7, HBA 8, HBD 1, PSA 89.98, QED 0.46
Compound (SMILES): CC(O)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: BNGSHDOUVWRGEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 242.25, ALogP 2.81, HBA 3, HBD 1, PSA 56.91, QED 0.88
Compound (SMILES): COc1cccc(C2c3c(nc(C)[nH]c3=O)Oc3c2n(C(C)=O)c2ccccc32)c1
InChIKey: UGWWJOSSIWOXLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 401.42, ALogP 3.99, HBA 6, HBD 1, PSA 86.21, QED 0.48
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: KDAMBQMCWSCLEM-QRWMCTBCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 554.48, ALogP 3.91, HBA 7, HBD 2, PSA 105.04, QED 0.48
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)OCC)cc1
InChIKey: GRUKPVDGMOHGNW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.51, ALogP 5.13, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIKey: ZOLAUNOTNQPHOB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.42, ALogP 2.17, HBA 8, HBD 3, PSA 101.81, QED 0.62
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)N(C)C)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: ULOYXGBCRAJKQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.47, ALogP 2.14, HBA 7, HBD 4, PSA 127.93, QED 0.49
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
InChIKey: FNNKRCZBNZOMQJ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.07, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): O=C(O)c1ncsc1CCc1ccccc1
InChIKey: JRTIJUWHOUJXHL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 82360 nM (pChEMBL 4.079999923706055)
Descriptors: MW 233.29, ALogP 2.63, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CC4(CCN4c4ccc(C#N)c(Cl)c4)C3)cc2)CC1
InChIKey: FMISTDYWSKZSON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.96, ALogP 3.07, HBA 5, HBD 0, PSA 53.82, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(CNCCc3ccccc3)n2)cc1OC
InChIKey: OZOPTPDWWOWSCZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.39, ALogP 3.09, HBA 6, HBD 1, PSA 69.41, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: WDLRYMDJCVFNOQ-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 331.35, ALogP 2.07, HBA 4, HBD 2, PSA 102.83, QED 0.66
Compound (SMILES): Cn1cc(Cl)c2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)ccc21
InChIKey: DMVJBKXGOQDTHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.88, ALogP 5.07, HBA 3, HBD 1, PSA 46.5, QED 0.59
Compound (SMILES): CCCN(C)c1ccc(CN2CCCC(Oc3cccc(Oc4ccccc4)c3)C2)cc1
InChIKey: AHNKRVIKBJXBLP-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 430.59, ALogP 6.37, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: IFAMQOJQRXIKFJ-KYIYSEQCSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4599.32
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN3CCOC3CF)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: DQOINUMJATVVHY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.09, ALogP 6.64, HBA 8, HBD 0, PSA 86.07, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(F)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: JJGLEYRUCQCWEW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 464.52, ALogP 2.28, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)cs2)cc1
InChIKey: UGTNXGWNQDVYKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 147.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 474.96, ALogP 2.77, HBA 9, HBD 1, PSA 119.73, QED 0.46
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCCC3)nc2)n1
InChIKey: WWBZHAAMNXGELA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 509.59, ALogP 3.08, HBA 9, HBD 2, PSA 148.95, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)OCc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIKey: GRUORZDHZGAOQX-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.44, ALogP 4.09, HBA 6, HBD 0, PSA 60.67, QED 0.5
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)nc12
InChIKey: JSEOXTVGOLNUKL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 216.24, ALogP 0.92, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: UFAAMRVCDKNNPU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 543.65, ALogP 4.72, HBA 7, HBD 1, PSA 93.89, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCSC1
InChIKey: SJEDPBAVLKLJHA-FGHRXAJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 300.38, ALogP 0.12, HBA 5, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C(F)(F)Cl
InChIKey: LGTPWTYCLIUZDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 (2 to 364 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.68, ALogP 2.37, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1
InChIKey: NZGIEEJYSBFADC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 452.61, ALogP 4.39, HBA 6, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: LEOYBEYHSCSMIL-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 373.41, ALogP 0.28, HBA 9, HBD 2, PSA 103.31, QED 0.58
Compound (SMILES): N/C(=N\c1ccc(F)cc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: MDOXXPXTFXBBRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.34, ALogP 3.94, HBA 5, HBD 2, PSA 96.66, QED 0.45
Compound (SMILES): CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21
InChIKey: FMWVTCZKCXPKFW-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.57, ALogP 3.81, HBA 7, HBD 1, PSA 85.05, QED 0.5
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-XMMISQBUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: AMCNDLUFXPCOOE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.37, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.41
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cnn(C3CC3)c2)cn(Cc2ccccc2F)c1=O
InChIKey: NXLRUZODWYMJBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 536.57, ALogP 4.47, HBA 9, HBD 1, PSA 112.52, QED 0.31
Compound (SMILES): COC(=O)CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: OMGCJTKEQJWTOY-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.97, ALogP 3.48, HBA 8, HBD 1, PSA 98.47, QED 0.57
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(CCOC)c3cncc(NS(C)(=O)=O)n3)nc2)n1
InChIKey: ODKQDHQSPPCQCM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.57, ALogP 2.03, HBA 10, HBD 2, PSA 158.18, QED 0.4
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCO[N+](=O)[O-])c4ncnc(N)c34)ccc2o1
InChIKey: GVQASSPRFDGJEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.39, ALogP 1.33, HBA 13, HBD 2, PSA 200.34, QED 0.16
Compound (SMILES): CCC(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: DRWGWPOWNIGMME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.35, ALogP 3.14, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: ZQSAQSCGHSOXTE-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 610.44, ALogP 2.94, HBA 10, HBD 2, PSA 122.83, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIKey: UVDLZNNZPDZTET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.9, ALogP 4.36, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCO4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: PLQIBMXOODUJNH-BASJXEDTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP -0.31, HBA 10, HBD 4, PSA 147.99, QED 0.5
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OC
InChIKey: YMJKAUBDFWTWNW-FMIVXFBMSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.59, ALogP 5.59, HBA 6, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)c(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: YDKGKPHPXQMQBR-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.92, ALogP 0.43, HBA 10, HBD 4, PSA 151.49, QED 0.4
Compound (SMILES): Cl.O=C(NC(C1CCCCN1)P(=O)(O)O)c1csc2c1CCCC2
InChIKey: SULOXTIGSVKLBM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.4, ALogP 2, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)C1CCCCN1C(=O)c1cc(Cl)c(O)c(Cl)n1
InChIKey: DCBHZCAZJFNPHR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.28, ALogP 4.3, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): CCCN(CCCc1ccccc1F)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: DUOPRJWZFHQVKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 6.26, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4CCc5c(Cl)cccc54)OC3=O)nc2N1
InChIKey: CASYEBIPRAWOTH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.9, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5Br)c4)c3c2)c1
InChIKey: GSPYQUDGUBLNCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 6326 nM (pChEMBL 5.199999809265137)
Descriptors: MW 580.44, ALogP 6.24, HBA 5, HBD 3, PSA 116.84, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccccc1F
InChIKey: NKZGREVSMBFPDR-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 611.74, ALogP 6.71, HBA 8, HBD 1, PSA 108.21, QED 0.21
Compound (SMILES): CCOC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: RPMZGXGAFRGQDL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 312.37, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(NC(C)=O)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: YPDNBSKTHXXTQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 604.07, ALogP 3.76, HBA 10, HBD 5, PSA 168.01, QED 0.17
Compound (SMILES): CCc1nc2ccc(/C=C/CC(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: TUTIQZQZJOBECN-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(C2=NC3=CN=CN(O)C3S2)ccc1Oc1ccccc1F
InChIKey: YNHVDWORHUFADN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.36, ALogP 3.92, HBA 8, HBD 1, PSA 100.56, QED 0.63
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CC
InChIKey: PQKGCBWYWSVVFC-ZPRJNFSGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5C5CC5)cc4n3)cc2)CC1
InChIKey: QSDCEZITPGICLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.58, ALogP 5.46, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: BKDVZYYKBQYIKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.58, ALogP 4.03, HBA 8, HBD 3, PSA 146.96, QED 0.3
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3cc(C)cnc23)cn1
InChIKey: IJYQIQINXOLXRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cc(F)ccc1F
InChIKey: APXOJYGEUZDSKY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.91, ALogP 7.21, HBA 2, HBD 0, PSA 34.14, QED 0.22
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCC3CCCCC3)C[C@@H]21
InChIKey: CHNVTDRYCNJBAF-OEUJLIAZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.58, ALogP 2.04, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC3CCNCC3)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: GLKWVDUDFZOHCI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.4, ALogP 4.4, HBA 4, HBD 4, PSA 95.25, QED 0.49
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(Br)c2)cc1.[I-]
InChIKey: JXPMODWWEBXNNN-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 403.38, ALogP 5.87, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): Cc1cnc(N2CCN(C(=O)C3CN(C[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)C3)CC2)nc1
InChIKey: JVZINCZZESXYSL-AWEZNQCLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 480.5, ALogP 0.97, HBA 8, HBD 2, PSA 110.35, QED 0.63
Compound (SMILES): C=CC(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)C1
InChIKey: GCFZTNGRRHKFJK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.97, ALogP 5.38, HBA 5, HBD 2, PSA 92.79, QED 0.42
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Br)ncc2OC)s1
InChIKey: IULLBOMQIGVWSE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 436.29, ALogP 3.34, HBA 8, HBD 1, PSA 99.12, QED 0.61
Compound (SMILES): CC(C)CNc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: HQRPNAZQNJOIFF-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 339.45, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1
InChIKey: BWOAKQPAPPKCQD-LICLKQGHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.55, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@@H]1OC(C)=O
InChIKey: BWFBBSDBGYPACG-XNJHUCFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6816 nM (pChEMBL 5.170000076293945)
Descriptors: MW 539.42
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)cc2F)n2ccnc2)cc1
InChIKey: VZAPLUGKKKTISJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.02799 nM (pChEMBL 10.550000190734863)
Descriptors: MW 308.32, ALogP 3.07, HBA 5, HBD 1, PSA 65.08, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc([N+](=O)[O-])cc4c(=O)[nH]3)cc2)CC1
InChIKey: SUCVDAMLLCMLJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.39, ALogP 2.25, HBA 6, HBD 1, PSA 95.37, QED 0.56
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1c(F)cc(-c2[nH]ncc2Br)cc1F
InChIKey: JJKPHQKBZNCHEB-MTGOSUSASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.29, ALogP 4.27, HBA 3, HBD 3, PSA 69.81, QED 0.47
Compound (SMILES): CC1=CC(=O)C2(C=C(c3cc4oc(=O)c5cc(O)c(O)cc5c4c(=O)o3)c3cc(O)c(O)cc32)O1
InChIKey: MWJJEMSONJIFMF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.38, ALogP 2.87, HBA 10, HBD 4, PSA 167.64, QED 0.24
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)N(CCO)CCO)CC4)cc1F)(C3)C2
InChIKey: AMZXZYDIQOOAMN-PQLLNVPYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 572.72, ALogP 3.8, HBA 5, HBD 5, PSA 131, QED 0.31
Compound (SMILES): CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: YJWBCPAFMGEFRG-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 797.9, ALogP 3.97, HBA 15, HBD 5, PSA 249.42, QED 0.07
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: LFAHWMOZPVCJAY-HNNXBMFYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-GJZGRUSLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): COc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2-c2cc(Cl)ncc2OC)s1
InChIKey: NTVREQAJGOWPSO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.82, ALogP 3.43, HBA 9, HBD 1, PSA 129.37, QED 0.36
Compound (SMILES): COc1cc(-c2scnc2C)c(F)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: WEYJXPRLRNNDPG-GTCCEBARSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 564.66, ALogP 2.88, HBA 7, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCc2cn(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2)c(F)c1
InChIKey: MQSDGFMYTKPWOC-XTQSDGFTSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of glutathione reductase (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 685.72, ALogP 7.57, HBA 7, HBD 0, PSA 100.15, QED 0.03
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCCC3)CC2)n1
InChIKey: VQSSQUOVZUGFOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.52, ALogP 3.19, HBA 6, HBD 0, PSA 75.36, QED 0.77
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1
InChIKey: JLQBLAYAPRDATQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.72, ALogP 3.54, HBA 11, HBD 2, PSA 178.49, QED 0.36
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(-c5ccc(Br)cc5)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: NLZUMSLPUVXTNZ-HCECGWEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 700.49, ALogP 4.3, HBA 11, HBD 2, PSA 158.43, QED 0.3
Compound (SMILES): COc1ccccc1-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cn2)n1
InChIKey: YNZZZGZGZGBKPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): O=c1cc(CSCc2ccc(Cl)cc2)nc2scc(-c3ccccc3)n12
InChIKey: SWHHGSADNHUZBJ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.94, ALogP 5.51, HBA 5, HBD 0, PSA 34.37, QED 0.44
Compound (SMILES): CCC(c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(Cl)ccc12)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIKey: LBPBWLVHZKVHQV-UHFFFAOYSA-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:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 606.08, ALogP 5.62, HBA 10, HBD 1, PSA 130.81, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAPBZKBLKRCOOA-NOXCEVAXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM labeled p53 fragment from human MDM2 (1 to 116 residues) incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1229.33
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C5CC5)C4)ccc23)cn1
InChIKey: VBWOWLBZUMVGMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.48, ALogP 2.35, HBA 6, HBD 1, PSA 86.27, QED 0.72
Compound (SMILES): COc1cccc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: BVBNYFOGAVBCDO-CTNGQTDRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 544.53, ALogP 2.42, HBA 6, HBD 2, PSA 123.85, QED 0.49
Compound (SMILES): CC(C)(O)CCCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)NC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: AEPSXSMMQGEHEB-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 532.65, ALogP 3.63, HBA 8, HBD 6, PSA 148.5, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: BXHGKVUKAOBUJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 555.61, ALogP 4, HBA 8, HBD 1, PSA 113.15, QED 0.31
Compound (SMILES): CCCc1ccc(Nc2cc(C)nc3ccc(C(=O)OCC)cc23)cc1
InChIKey: COFUFCUQFLWDSC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JMBINOWGIHWPJI-UNSOMVRXSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of human TRPV3 expressed in HEK293 cells assessed as reduction in 2-APB induced channel current at voltage ramp from -100 to +100 mV by whole-cell patch clamp electrophysiology
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 756.71, ALogP -2.55, HBA 19, HBD 11, PSA 304.21, QED 0.06
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: SUHAYDFMFBTRGK-AUSIDOKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 450.65, ALogP 6.19, HBA 5, HBD 1, PSA 41.57, QED 0.36