lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1
InChIKey: JKWJZVDIZBVTCO-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.59, ALogP 2.69, HBA 9, HBD 1, PSA 110.29, QED 0.38
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: DTUCVFQLJAJKME-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 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 362.43, ALogP 5.19, HBA 5, HBD 1, PSA 71.3, QED 0.51
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCCCCCCCCCCN)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PJQNDTPUICTGJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 576.87, ALogP 7.7, HBA 5, HBD 1, PSA 62.04, QED 0.2
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: YVQOKYZMVIZLET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 635.15, ALogP 5.79, HBA 4, HBD 2, PSA 129.58, QED 0.19
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-c3cncs3)n2)CC1
InChIKey: BJPOIXQDAMHWFM-XYPYZODXSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.4, ALogP 2.29, HBA 6, HBD 1, PSA 77, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QHWUODTWXLKXQV-OTXVHXATSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1832.08
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC(NCc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: LSUJHXJHJLKAHW-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.63, ALogP 4.27, HBA 9, HBD 2, PSA 125.53, QED 0.29
Compound (SMILES): CC1(C)CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2ccnn2CCCB(O)O)CCC1
InChIKey: KVWDVZFBCOETFO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.37
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3ccsc23)cc1F
InChIKey: MMDFMDVEERLALL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 415.4, ALogP 6.15, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3scnc3C(F)(F)F)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: ALRCSEFEKBSBIS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 573.94, ALogP 4.45, HBA 9, HBD 1, PSA 111.87, QED 0.32
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4ccncn4)cc3F)ccc2[nH]1
InChIKey: LRYCOHFYFLJVHC-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.49, ALogP 4.4, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): Cc1ccc2nc(C(C)(O)c3cnc(-c4cccc5[nH]ncc45)s3)cn2c1
InChIKey: DGTCSKRKIPGVEE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.46, ALogP 3.9, HBA 6, HBD 2, PSA 79.1, QED 0.5
Compound (SMILES): O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: LSYKAZDUIZMLHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.38, ALogP 6.18, HBA 2, HBD 3, PSA 65.12, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2ccc(O)cc2c1=O
InChIKey: MKRULBHNONYLNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 4829 nM (pChEMBL 5.320000171661377)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccccn5)c4)C3)c2)CC1
InChIKey: SGYXBHJUZRYHQI-QFIPXVFZSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.6, ALogP 3.39, HBA 6, HBD 1, PSA 81.67, QED 0.6
Compound (SMILES): CC(C)CNC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: NEMFCPLWLXJXIB-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 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.05, ALogP 3, HBA 7, HBD 6, PSA 140.3, QED 0.18
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(O)cc2)cc1Cl
InChIKey: KZOKDZOOZPTTHS-VMPITWQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 49220 nM (pChEMBL 4.309999942779541)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cnc2ccccc2c1
InChIKey: HMUWJYZUFIRWQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 27940 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.44, ALogP 4.47, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCOCC3)cc2C1=O
InChIKey: HHBHVKZCKWSGPR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.47, ALogP 3.94, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Nc1nnc(CCCCCCc2nnc(N)[se]2)[se]1
InChIKey: ITWVNCFILLOOBH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.2
Compound (SMILES): O=C(NCc1ccccn1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MVWSNDOWPJFWMM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(O)c2)cc1
InChIKey: YVSCFBMNNHSKHY-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.56, ALogP 1.97, HBA 5, HBD 4, PSA 124.6, QED 0.49
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(=O)O)cc2)nc2c1[nH]c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIKey: KDJJQDLFEFHRPM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.34, ALogP 1.48, HBA 8, HBD 3, PSA 187.1, QED 0.32
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1ccc(F)cc1)CC2
InChIKey: ZEPOVJFHCMCOET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.55, ALogP 5.71, HBA 7, HBD 1, PSA 114.93, QED 0.36
Compound (SMILES): COc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: NQXUFHZBTKYDQB-AQURJOKPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 468.55, ALogP 5.8, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(OCCC(C)(C)O)c1
InChIKey: HVLSHBWTHXMKND-SJCDMKQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 414.59, ALogP 4.89, HBA 4, HBD 3, PSA 69.92, QED 0.62
Compound (SMILES): O=C(CCNc1ccc2cnccc2c1)c1ccc2c(c1)OCCO2
InChIKey: XMDOJKPEBSDMLS-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.37, ALogP 3.69, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
InChIKey: NJSBYJDACKEXSS-MOSHPQCFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.36, HBA 5, HBD 2, PSA 66.38, QED 0.41
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(Cl)c(O)c3)s2)c1=O
InChIKey: RJAJFEYLQCEHCJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 349.8, ALogP 2.08, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C3COC3)o2)C1
InChIKey: ZFPQZDSXJQDUMR-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 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.53, ALogP 3.27, HBA 8, HBD 1, PSA 119.14, QED 0.37
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C(F)(F)I
InChIKey: GHGXSDVJGRMPNW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.13, ALogP 2.57, HBA 5, HBD 1, PSA 67.77, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c2)cc1
InChIKey: XADHWMPKONEAES-HOTGVXAUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 transfected in African green monkey COS-1 cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.38, ALogP 1.33, HBA 6, HBD 4, PSA 148.18, QED 0.5
Compound (SMILES): CCOC(=O)C(Cc1cnccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: MQVJJCKYRZLQFN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.46, ALogP 3.18, HBA 6, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(Br)c1
InChIKey: RVWHXDQOWSKLRN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 12.09 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.32, ALogP 4.24, HBA 4, HBD 2, PSA 76.24, QED 0.41
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JEXSOFPQDXJKCO-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 398.46, ALogP 2.82, HBA 7, HBD 1, PSA 95.34, QED 0.75
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NNC(=O)Nc1ccccc1
InChIKey: HVBOXOKXYDSIHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.48, ALogP 2.83, HBA 6, HBD 4, PSA 108.04, QED 0.51
Compound (SMILES): C=C1[C@@H]2[C@@H](OC(C)=O)OC=C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)[C@H]2CC/C(C)=C/C[C@H]1O
InChIKey: HZPBMZKVJYTDIC-YJMHAQLESA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.57, ALogP 3.9, HBA 8, HBD 1, PSA 108.36, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: XQZSGOBAYDQIAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 113.96 nM (pChEMBL 6.940000057220459)
Descriptors: MW 442.95, ALogP 4.84, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: SLVWXSWUTDGJBB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.36, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCc1ccc(C(F)(F)F)cc1
InChIKey: MHCWCKVMCHDNKV-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.26, ALogP 3.11, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](C(N)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XDWBNVSRKJFXBF-JLRHDYOBSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.24, HBA 11, HBD 4, PSA 187.64, QED 0.36
Compound (SMILES): O=C(Nc1ncsc1C(=O)NCc1ccccc1F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VYBIOFGTHQMOKK-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 440.28, ALogP 4.48, HBA 5, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCCC4)NC3=O)cc21
InChIKey: HBBPDNLIBIZZFL-YBEGLDIGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CC1(C)CCC(NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: WZWPHGKHZXGQED-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 299.38, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): Cn1c(=O)ccn(Cc2ncc(-c3cccc(O)c3)s2)c1=O
InChIKey: GPDLFIQVHNOJNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.35, ALogP 1.42, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): O=C(NCCNc1nc2ccccc2s1)c1cccnc1S
InChIKey: AKOOOIWYRNMLLQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of C-terminal His-tagged human recombinant KGA transformed in Escherichia coli BL21 DE3 at pH 7.4 incubated for 3 hrs
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.44, ALogP 2.82, HBA 6, HBD 3, PSA 66.91, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: VILSZFKXSYCHGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.6, ALogP 5.04, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CCC(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NOTNURPEFWOZFT-JBEIIWGISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1277.5
Compound (SMILES): CC(=O)N/N=C\c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIKey: SFTVHONZBVQLAK-UFFNXBFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.43, ALogP 3.53, HBA 6, HBD 3, PSA 119.51, QED 0.28
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JCZHWVONQTUZII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.61, ALogP 3.9, HBA 8, HBD 1, PSA 106.78, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cnc(N)nc1
InChIKey: FJCMSSNSWPNZOD-SNAWJCMRSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 608.77, ALogP 4.74, HBA 10, HBD 2, PSA 150.78, QED 0.26
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(N)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: ODTGXINNSNOMFG-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.63, ALogP 3.79, HBA 4, HBD 2, PSA 80.36, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3cocn3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WQWCOPXRSBPDLY-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.93, ALogP 6.05, HBA 7, HBD 0, PSA 80.02, QED 0.28
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccccc3S(N)(=O)=O)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: IXHUCPVVPYRMGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c2ccccc12
InChIKey: JCKYBUHZNFGSDV-UGIARPQZSA-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.72, ALogP 3.68, HBA 7, HBD 3, PSA 135.42, QED 0.39
Compound (SMILES): Cc1nc2ccc(-c3ccc(NC(=O)NCCN(C)C)cc3)cc2n1-c1cccc(NS(C)(=O)=O)c1
InChIKey: CDPVQHKALAFQRB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 506.63, ALogP 4.06, HBA 6, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): CCCC(=O)N1CC[C@@H](C(=O)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: LQMBILFVRRIRRJ-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 3.85, HBA 5, HBD 2, PSA 112.65, QED 0.5
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: DLUZWUITPRGWCU-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 571.58, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.44
Compound (SMILES): OC(c1ccc(F)cc1)(c1cccnc1)c1cc2ccccc2o1
InChIKey: BVSOJTSZQDCAPY-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 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.34, ALogP 4.25, HBA 3, HBD 1, PSA 46.26, QED 0.61
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc3ccccc3n12
InChIKey: YNHDYOBYWCBHDY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 2.07, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): NC(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1
InChIKey: IHKKRULKFQDLAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 294.76, ALogP 2.43, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: LQRWGLLYGJBSEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
InChIKey: GWPXWMDKBWUEDW-PIPMEXSNSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.65, ALogP 2.67, HBA 7, HBD 3, PSA 135.42, QED 0.49
Compound (SMILES): CCNc1cc2c(=O)n(CC(=O)Nc3ccc4nncn4c3)nc(C(C)C)n2n1
InChIKey: BIRHXGZSXMUDGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.43, ALogP 1.13, HBA 10, HBD 2, PSA 123.51, QED 0.5
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN[C@@H](C)CO)c(-c3ccccc3)n2)n1
InChIKey: RBGCSMIUHIZHAB-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 33.26 nM (pChEMBL 7.480000019073486)
Descriptors: MW 625.82, ALogP 4.08, HBA 11, HBD 3, PSA 106.84, QED 0.23
Compound (SMILES): COCCNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: NORQKSQEJGBQGQ-UHFFFAOYSA-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.42, ALogP 1.53, HBA 8, HBD 3, PSA 102.91, QED 0.53
Compound (SMILES): CCc1nn(C)c(=O)n1-c1ccc(OC)c(OC)c1
InChIKey: VCWAVNNCSAPHGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 263.3, ALogP 1.15, HBA 6, HBD 0, PSA 58.28, QED 0.83
Compound (SMILES): CCC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C12CCC2
InChIKey: AZDDQDWNFSRQEX-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.57, ALogP 4.02, HBA 5, HBD 1, PSA 74.35, QED 0.66
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cccc(O)c1F
InChIKey: NJZVZJYYLRDKDV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.32, ALogP 3.02, HBA 3, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1
InChIKey: BYEBWRQMQJIYTL-QZTJIDSGSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro Assay: For determination of IC50 values, the reactions were carried out in 384-well white polypropylene plates (Nunc) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical, dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](C)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: ITXUXKXTVDKBBO-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 409.44, ALogP 2.95, HBA 6, HBD 3, PSA 104.04, QED 0.44
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)c([N+](=O)[O-])c4)nn(C4CCCC4)c3c2)cc1
InChIKey: DZNMTIBWDXSQAT-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.57, ALogP 6.59, HBA 7, HBD 2, PSA 127.72, QED 0.19
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cncc(C(F)(F)F)c3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: JGSKRISSWGOEGV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 494.89, ALogP 5, HBA 9, HBD 0, PSA 91.11, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: HDYPYUHDECMPQS-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 556.75, ALogP 4.09, HBA 6, HBD 3, PSA 106.94, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: XPTCDRPGJZOKQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.51, ALogP 5.58, HBA 5, HBD 4, PSA 111.8, QED 0.26
Compound (SMILES): O=C1c2nc3ccccc3c(=O)n2C2C=CC([N+](=O)O)=CC12
InChIKey: VHANRRAMCXJVLJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in HEK293T cells assessed as reduction in kynurenine level incubated for 24 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.26, ALogP 1.37, HBA 5, HBD 1, PSA 92.27, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cnc(OC3CCNCC3)cn2)c2ncccc2c1
InChIKey: CMWYFKYOUDIBBD-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.42, ALogP 2.72, HBA 6, HBD 2, PSA 89.03, QED 0.74
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2COC2)s1
InChIKey: HUKAZYTWHXTSNL-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 431.45, ALogP 2.79, HBA 9, HBD 1, PSA 108.35, QED 0.63
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c4cc(-c5cn[nH]c5)ccc43)C2)C1
InChIKey: CXEHPDSQEUVXCU-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.55, ALogP 4.33, HBA 6, HBD 1, PSA 84.63, QED 0.4
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: ZHQZAFCOCGENSL-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 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.57, ALogP 1.94, HBA 9, HBD 2, PSA 123.5, QED 0.51
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: HAJZMHJFOROAIK-UHFFFAOYSA-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 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21
InChIKey: LKHYBZAPEXNCLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of N-terminal 6His-tagged PI3KC2alpha (299 to 1388 residues) (unknown origin) expressed in Escherichia coli DH10 infected in Sf21 insect cells incubated for 60 mins in the presence of ATP by Kinase-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.38, ALogP 1.17, HBA 8, HBD 2, PSA 114.43, QED 0.84
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIKey: FZDYDDBXXVCRTR-YMRXKLBXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.42, ALogP 1, HBA 8, HBD 2, PSA 118.51, QED 0.71
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cc(OC3CCOCC3)ccc2F)N1CC(F)(F)F
InChIKey: JQJVTNQAEJMUIP-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.45, ALogP 4.32, HBA 6, HBD 2, PSA 113.45, QED 0.37
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCC(CN)CC3)cc2O1
InChIKey: WXELIPGDBYHORJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.55, ALogP 3.46, HBA 8, HBD 3, PSA 132.53, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ncccc2C(=O)O)c(Cl)c1
InChIKey: UIFXSYAGZGBJTM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.78, ALogP 4.41, HBA 4, HBD 2, PSA 79.29, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: XSNUQYQJULXZFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.17, ALogP 2.36, HBA 6, HBD 4, PSA 124.67, QED 0.28
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1ccnn1C.Cl
InChIKey: BZBZJRADBZILEV-NFJCIPKMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 554.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.52, ALogP 4.36, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: NXBUGJKNAGFWPP-SQQLFYIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 509.38, ALogP 3.92, HBA 6, HBD 2, PSA 68.18, QED 0.56
Compound (SMILES): CCN(c1cc(-c2ccc(N(C)C(=O)c3cc(C(C)C)c(O)cc3O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ILOVEZKDAAUEIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 680.85, ALogP 6.71, HBA 7, HBD 4, PSA 135.2, QED 0.15
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(C(=O)N6CCN(C)CC6)cc5C)c4C)nc23)C1
InChIKey: DEEQCBLBWWDQGB-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 683.68, ALogP 4.33, HBA 8, HBD 2, PSA 119.46, QED 0.3
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: CSPJLYBIZHGIMW-GQLYJEGOSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 306.32, ALogP 3.2, HBA 4, HBD 3, PSA 93.35, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LFAAXEJCOZHVLW-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.45, ALogP 0.63, HBA 10, HBD 4, PSA 153.34, QED 0.32