lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc5c4oc4ccccc45)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZAJKUNDNLWGYKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 638.12, ALogP 8.49, HBA 8, HBD 2, PSA 110.98, QED 0.14
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3Br)cc2/C1=C/c1ccc[nH]1
InChIKey: MJQJMMPHLGWUTJ-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.26, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)o1
InChIKey: DZTAWGGKEBNBME-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 742.29, ALogP 8.62, HBA 6, HBD 1, PSA 72.27, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: YXGFORNSISLTTB-DZKIICNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 412.54, ALogP 0.68, HBA 5, HBD 4, PSA 130.39, QED 0.37
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1.Cl
InChIKey: PROZUURRSGMLJX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.6, ALogP 5.71, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCC(=O)N3CCOCC3)CC2)n1
InChIKey: MKEDWZMIOHPVSV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3CCCC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC4CCCC4)cc3Cl)ncnc12
InChIKey: WWNVVYCFACXRKT-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/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 111.99 nM (pChEMBL 6.949999809265137)
Descriptors: MW 943.98, ALogP 13.25, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HLFIMIUCZKHKSI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 794.91, ALogP 4.93, HBA 10, HBD 2, PSA 168.72, QED 0.15
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@H](OC)C2)s1
InChIKey: SQDAKMHIUBMPIM-KBPBESRZSA-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 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: RRPJZQHMFMCYHU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 4.37, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): COc1ccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIKey: PQWHCSBWFLFZDQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 415.45, ALogP 3.72, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): O=C1CC(c2nc(-c3cccc(F)c3)no2)CCCN1c1ccc(F)cc1
InChIKey: PLKDRIPCJFSQSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 2122.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 369.37, ALogP 4.32, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Oc1cc(OCc2cccc(Cl)c2)ccc1CNc1ccccc1
InChIKey: SGZXBNDMXZEFEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: RXGOCPUCEUCGHD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1C
InChIKey: KYDKYDIBYWCBDN-CJMVGXJBSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.99, HBA 4, HBD 2, PSA 69.72, QED 0.78
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(F)c5)cc24)CCCCC3)C1
InChIKey: CIPXVERBJHHRSR-LMOVPXPDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.48, ALogP 4.24, HBA 4, HBD 1, PSA 55.04, QED 0.54
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCC(=O)NO)o2)cc1
InChIKey: JPEIDBWFJKMZDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 193.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.34, ALogP 1.76, HBA 6, HBD 3, PSA 113.69, QED 0.39
Compound (SMILES): Cc1cc(Cl)cc2c1N(C)C(=O)/C2=N\NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: WNYQOMQAEHKIGN-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.93, ALogP 1.96, HBA 5, HBD 3, PSA 116.89, QED 0.5
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4nn(C)cc4c3)cc(C3CC3)nc21
InChIKey: FJDLJZBMFRQLCM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.42, ALogP 3.47, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): O=C(NCc1cn2cc(CNCCCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HHPLBHBWTZZXCX-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.55, ALogP 2.99, HBA 7, HBD 2, PSA 92.8, QED 0.33
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: HKDOASHONDCKDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 386.95, ALogP 4.49, HBA 5, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: VWUOWUZLQDJSCV-FQEVSTJZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): C[C@@H](Nc1cnc(-c2cncc(CC(F)F)c2)cn1)c1ccc(F)cc1
InChIKey: CYPMSCDIKZFHGA-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 0.439 nM (pChEMBL 9.359999656677246)
Descriptors: MW 358.37, ALogP 4.66, HBA 4, HBD 1, PSA 50.7, QED 0.7
Compound (SMILES): COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](CO)[C@@](CN)(c2ccccc2)O3)c1F
InChIKey: LCMCTCDGLPVIQK-LFPIHBKWSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of Avi-His-tagged human TEAD4 (217 to 434 residues)/N-biotinylated-N-terminal Cy5-labelled human YAP (60 to 100 residues) incubated for 1 hr by TR FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 474.89, ALogP 3.72, HBA 5, HBD 3, PSA 107.8, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(Cl)cc4)c3c2)cc1
InChIKey: IATLKOJNAMYASM-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 < 1 nM (pChEMBL 9)
Descriptors: MW 433.94, ALogP 5.03, HBA 4, HBD 2, PSA 62.19, QED 0.45
Compound (SMILES): O=C(Cc1cccc(F)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: GYYADRNGSVFWIJ-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.37, ALogP 2.87, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2nnsc2NC(=O)c2cccc(Cl)c2)cc1
InChIKey: BVLOAQAEJNHHFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.89, ALogP 4.48, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): Cn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3)cnc21
InChIKey: PHQUDFXKZBWITC-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 444.28, ALogP 3.44, HBA 7, HBD 2, PSA 102.04, QED 0.5
Compound (SMILES): N=C(N)NCCCC1=NCCc2cc(O)c(O)cc21.O=C(O)C(F)(F)F
InChIKey: NJGFYXCTBAXHOA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 262.31, ALogP 0.71, HBA 4, HBD 5, PSA 114.72, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: QAAZKODADIUUOZ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 627.6, ALogP 6.23, HBA 7, HBD 2, PSA 105.26, QED 0.23
Compound (SMILES): O=C(O)c1cc(O)cc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1
InChIKey: XNJORLGXFPZUAT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.8, ALogP 5.01, HBA 3, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)cc1
InChIKey: HRPVRSCMFZFKDJ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.55, ALogP 4.33, HBA 5, HBD 3, PSA 91.29, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(-c2ccc(-c3c(Cl)cccc3Cl)cc2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: ITDFMPUKGDSVPP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 596.49, ALogP 9.73, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: YFZNHECDJPCFPK-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 282.34, ALogP 3.91, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cc(Oc2ccc(C3c4c(-c5cccc6[nH]c(=O)oc56)n[nH]c4C(=O)N3CC(C)(F)F)cc2)ccc1OC(F)(F)F
InChIKey: RCVCNESVDVTQMU-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 600.5, ALogP 6.71, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KPRBCJLTXNSTAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccc(F)cc3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: NOUFXHPCDFRAAM-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1C(C)C
InChIKey: NWWHHFUXSHDYIX-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.31, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OCCNC(=O)CCCCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)c1OC
InChIKey: DJBKOIDZLHYYHK-VDYWISOFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 886.87
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CCC(c4ccc(C(C)(C)N)cn4)C3)nc21
InChIKey: CFOMISHMTSXQNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at Adenosine A2a receptor (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.52, ALogP 3.51, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: AIMNCVIDWQOVPW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.49, ALogP 2.88, HBA 7, HBD 1, PSA 92.59, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccc3ccccc3c2)Cc2ccco2)c1C
InChIKey: RSJPDYXBTZQFJO-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 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.51, ALogP 5.69, HBA 3, HBD 1, PSA 45.48, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: KDIPAKUGVJEBFC-XYVJRHFASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 824.3, ALogP 1.57, HBA 10, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2C[C@H](F)CN(C(C)C)C2)s1
InChIKey: KVCILNLCTGWBJV-LSDHHAIUSA-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 6.699999809265137)
Descriptors: MW 521.02, ALogP 4.42, HBA 9, HBD 1, PSA 102.36, QED 0.46
Compound (SMILES): COCCCN(C)C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGQGNNBZYHBMBH-KSVNGYGVSA-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 445.48, ALogP -0.47, HBA 11, HBD 3, PSA 153.78, QED 0.41
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PLDNUFBTCRIUAF-IVLDPLOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2482.83
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)C(C)(C)c3cccc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: AGORGSDYKGVBJU-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 467.55, ALogP 3.37, HBA 7, HBD 2, PSA 123.17, QED 0.52
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(OC)c(F)c2)cc1
InChIKey: NOEVCIXXNMNTKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.34, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MPRUEKKSUPMIBH-ATNYBXOESA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of human recombinant full length METTL3/human N-terminal FLAG-tagged METTL14 expressed in SF9 cells assessed as methyltransferase residual activity using ssRNA 5'-rUrArC rArCrU rCrGrA rUrCrU rGrGrA rCrUrA rArArG rCrUrG rCrUrC -3' as substrate incubated for 20 mins followed by H-SAM addition measured after 2 hrs by radio isotope reaction system analysis
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 390.83, ALogP 1.31, HBA 8, HBD 4, PSA 112.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1OC
InChIKey: SEWKTWJOFMCKCB-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 591.74, ALogP 4.62, HBA 10, HBD 3, PSA 136.11, QED 0.25
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccccc1
InChIKey: XHTFBOJJLJYWFH-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 243.33, ALogP 3.17, HBA 2, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1.Cl
InChIKey: CZUVBZJQRCNDPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.53, ALogP 3.25, HBA 8, HBD 2, PSA 95.93, QED 0.51
Compound (SMILES): CC(C)(C)C1CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: WDFQAELRFKCHKJ-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 = 99.1 nM (pChEMBL 7)
Descriptors: MW 472.59, ALogP 3.53, HBA 7, HBD 1, PSA 84.01, QED 0.48
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: BGMFWFWBWFMZFQ-SQQLFYIASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.94, ALogP 3.67, HBA 6, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): O=c1[nH]cnc2ccc(N3C[C@H]4CCCC[C@H]4C3)cc12
InChIKey: JIQMXMLJZJXYBT-TXEJJXNPSA-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 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 269.35, ALogP 2.55, HBA 3, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): C[C@](O)(Cn1nc(I)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: ZGCNZWMJGFCGCY-KRWDZBQOSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 533.22, ALogP 3.46, HBA 6, HBD 2, PSA 103.83, QED 0.4
Compound (SMILES): N#Cc1cccc(CN2CCc3ncn(Cc4ccc(Cl)cc4)c(=O)c3C2)c1
InChIKey: JNBDIOOOVLLTKQ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of recombinant human CLpP using casein-FITC as substrate preincubated for 30 mins followed by substrate addition by spectra max i3x fluorescence based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.87, ALogP 3.37, HBA 5, HBD 0, PSA 61.92, QED 0.68
Compound (SMILES): N[C@H](Cc1c[nH]cn1)c1ncc(-c2ccc(Cl)cc2)[nH]1
InChIKey: NORSRODWWGOPCP-GFCCVEGCSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.75, ALogP 2.7, HBA 3, HBD 3, PSA 83.38, QED 0.69
Compound (SMILES): c1ccc(Oc2ccc(-c3cc4cccnc4[nH]3)cc2)cc1
InChIKey: VWCWTIDFOROMDR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.33, ALogP 5.02, HBA 2, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): COc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: KHOUIQGZWLVFNA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.52, ALogP 4.38, HBA 5, HBD 2, PSA 71.42, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(OC)cc3OC)cc2)c(OC)c1
InChIKey: WKPQTPAMPZLGTM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccs2)cc1
InChIKey: ZOXWHIKIBALOFL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.35, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCN1CCOCC1
InChIKey: QDDSXNVTKROKIP-QPJJXVBHSA-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 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.55, ALogP 4.19, HBA 7, HBD 1, PSA 77.46, QED 0.46
Compound (SMILES): CSc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-CTNGQTDRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): CC(C1CCOCC1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: KULXALVDFSHENX-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.56, ALogP 2.44, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccc(Br)c3)nc21
InChIKey: PEEBXNKGHDTZNN-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.34, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1
InChIKey: FWENLZVISCLCNP-PFVOVTSXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.43, ALogP 3.33, HBA 6, HBD 2, PSA 73.13, QED 0.5
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)C(=O)N(c2cccc(-c4ccccc4)c2C#N)C3=O)c1
InChIKey: WUXUSHHCXZXPPU-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.47, ALogP 5.48, HBA 5, HBD 0, PSA 94.19, QED 0.37
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
InChIKey: YLQRHCCBIRFOSZ-QORCZRPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 12 hrs by FP binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 688.18, ALogP 0.26, HBA 7, HBD 7, PSA 243.12, QED 0.09
Compound (SMILES): COc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1O
InChIKey: PXVKWIRHIUMVRF-UHFFFAOYSA-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 RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.37, ALogP 1.94, HBA 6, HBD 4, PSA 124.28, QED 0.53
Compound (SMILES): CCCN(CCC)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VTWUNNGAGRGTTO-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 599.59, ALogP 5.98, HBA 3, HBD 1, PSA 103.72, QED 0.25
Compound (SMILES): Cc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: WNOAXKPONXGRFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.86, ALogP 2.69, HBA 5, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: RKIVUCDKNNHGHG-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 679.85, ALogP 5.22, HBA 9, HBD 4, PSA 163.43, QED 0.12
Compound (SMILES): CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: VDJFUWZMISVQGO-PXNMLYILSA-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 381.51, ALogP 2.59, HBA 6, HBD 2, PSA 69.62, QED 0.78
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: NVUSWKMZOJUDQZ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.57, ALogP 5.2, HBA 6, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DPUJGORMIRYLGB-QLUCNORFSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 3367.85
Compound (SMILES): O=C1C(O)=c2c(c3ccc(=O)c4c(O)ccc2c4-3)-c2cccc(O)c21
InChIKey: MSLYUFAHRVRLKU-UHFFFAOYSA-N
Target: Hyaluronan-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14520
Assay: Inhibition of spermidine-induced human pro-PHBP autoactivation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.3, ALogP 2.4, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CCOC(=O)c1nc(NCc2cccc(OC)c2)c2c(C)noc2n1
InChIKey: MDRZWYDVFZPJPM-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.36, ALogP 2.72, HBA 8, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccccn4)nc3c2)cnc2c1NCCO2
InChIKey: JFFHFQBQEYPRIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.43, ALogP 3.53, HBA 8, HBD 3, PSA 110.87, QED 0.46
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)c(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: DEPIQNBQIFJTMO-YBEGLDIGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): C=C1[C@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO3
InChIKey: VPXKDKFGKRSWEO-GKPKSCKFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human Keap1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 599.03, ALogP 1.77, HBA 12, HBD 0, PSA 153.26, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: XXJAVGQTBNOAKV-BJLQDIEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.63, ALogP 1.59, HBA 7, HBD 3, PSA 147.74, QED 0.36
Compound (SMILES): CN(C)C(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QKVOQKSMJIDFBY-UHFFFAOYSA-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 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.42, ALogP 3.4, HBA 4, HBD 1, PSA 50.26, QED 0.76
Compound (SMILES): O=C(NCCO)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: XYOHRJTWSKIUBA-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 2.69, HBA 6, HBD 2, PSA 97.48, QED 0.66
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: XSXNRFDNBGIHDA-OHUWEZGZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 4 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 593.71, ALogP 4.96, HBA 7, HBD 3, PSA 109.31, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)N1CCOCC1
InChIKey: CCNZUTYGSXLVNS-CXDXLJMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 610.8, ALogP 1.32, HBA 7, HBD 5, PSA 168.88, QED 0.19
Compound (SMILES): Nc1ccc(C23CC(C2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: HFTKDYKJDAOHOX-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 = 97.05 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.37, ALogP 2.49, HBA 3, HBD 1, PSA 63.4, QED 0.7
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](C1CCCC1)N2
InChIKey: DFYLHXOTWAOYNI-BRWVUGGUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.42, ALogP 2.72, HBA 6, HBD 3, PSA 91.65, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccccc1F
InChIKey: BKQOPAYJYQUXTG-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCC(CCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)CC2)cc1)c1ccc2nccn2c1
InChIKey: VUVPOQMQAHGIST-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 704.56, ALogP 5.15, HBA 10, HBD 4, PSA 162.28, QED 0.07
Compound (SMILES): CN(CCc1ccc(O)cc1)Cc1cc2c(cc1-c1cccc3c1N(C)CC3)OCO2
InChIKey: LHQRGHUIBBGUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 1 min by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP 4.45, HBA 5, HBD 1, PSA 45.17, QED 0.64
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnnc(C)c2)s1
InChIKey: HCLOORTYHMFNHB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 2.27, HBA 8, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIKey: XYJKIUDOTQKQBQ-CYBMUJFWSA-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 measured after 3 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 366.39, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.87
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)c(F)c3)c2cc1OC
InChIKey: ZNYCSGLHFBLJDJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 467.88, ALogP 6.48, HBA 5, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): COC(C)Oc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2c2c1OCCO2
InChIKey: RTJIVHLLLDBCRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 574.57, ALogP 5.06, HBA 9, HBD 2, PSA 130.13, QED 0.21