lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(N[C@H]2C[C@H](O)C2)n2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIKey: HCDZTFLFSCMPFS-HAQNSBGRSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.34, ALogP 3.45, HBA 5, HBD 2, PSA 66.63, QED 0.67
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCO)c1c(C)cc(/C=C/c3cnc(N(C)C)s3)n1[B-]2(F)F
InChIKey: NAUUTIRDMJWJRN-CMDGGOBGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Amyloid beta (1 to 42) aggregates (unknown origin) assessed as fluorescent intensities measured after 30 mins by fluorescence spectrometry
Measurement: Kd = 78.08 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.36
Compound (SMILES): O=S(=O)(c1ccc(Nc2cc(Cl)nc3c(C4=CCCCC4)cnn23)cc1)N1CCCC1
InChIKey: JDPJFVWMTUTNKM-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.99, ALogP 4.87, HBA 6, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3cc(CN4CC[C@H]4C(N)=O)ccc3o2)cc1
InChIKey: OLYDGWHKVLPMBK-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccccc4)cccc32)c(Cl)cc1CNCCO
InChIKey: WKHLWWMGVNZRBE-QFIPXVFZSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.93, ALogP 4.56, HBA 5, HBD 2, PSA 63.61, QED 0.52
Compound (SMILES): CCCNC(=O)c1ccc(CCc2nnc(NC(=O)Cc3ccccc3)s2)cc1
InChIKey: UBXNQNDUKFZORR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 3.64, HBA 5, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc3[nH]ncc23)c1=O
InChIKey: CMDPAWKPRVBZDR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 0.36, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2ccccc2c1
InChIKey: KBDPHWJRYRHPRJ-WKAQUBQDSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.71, ALogP 2.75, HBA 5, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MGBZLSXWJZVCBJ-YNIWLMFPSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 496.53, ALogP 0.84, HBA 11, HBD 4, PSA 144.14, QED 0.37
Compound (SMILES): CN1CCC(N(CCCO)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: UEXVZRHEPCWKQS-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): COCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: SVHJRNUECWPPGV-FOWTUZBSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 621.76, ALogP 4.36, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2ccc(Cl)s2)n1Cc1ccccc1
InChIKey: PPVLDZPOVXNEKV-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.98, ALogP 5.67, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2sccc2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: BPJMYSBXBAJXCF-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.37, ALogP 2.63, HBA 7, HBD 1, PSA 86.11, QED 0.71
Compound (SMILES): C[C@@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2CCCOc2ccc(F)cc21
InChIKey: YKMRDBPMPYXBOZ-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) assessed as inhibition of constant
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): CC(=O)N1CCc2cc(C(F)(F)F)ccc21
InChIKey: FYUBCCLLRJETBQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 229.2, ALogP 2.61, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1nc(NC(=O)c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCCNC(C)=O)cc3Cl)c2Cl)ccc1CNCCNC(C)=O
InChIKey: MVMQMNICJMWSAR-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 764.71, ALogP 5.24, HBA 10, HBD 5, PSA 164.83, QED 0.09
Compound (SMILES): O=C(NCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XZVQSLDPLJHGJF-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.62, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.63
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](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MBGRDBMRRAZCGC-LWRPMJQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1710.16
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: SQUFFUIKKHIUPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.42, ALogP 3.79, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: JOWUFLPXVQKTNW-XJZSZEIDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 874, ALogP 0.38, HBA 10, HBD 11, PSA 318.75, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(-c2ccnc(N3CCC(CO)CC3)c2)ccn1
InChIKey: KEIAPUMYBMYMQR-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as increase in response unit by measuring dissociation constant by SPR analysis
Measurement: Kd = 39.39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.51, ALogP 4, HBA 5, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): CN(Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12)C(=O)CCl
InChIKey: HFIXCQZNBIBHKU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.78, ALogP 4.12, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(OC)cc1
InChIKey: UZGNGELFQRGPMM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 562.63, ALogP 2.57, HBA 10, HBD 4, PSA 167.42, QED 0.18
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cn2)n1
InChIKey: YUOHVFDKAPNNMX-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 483.55, ALogP 2.55, HBA 9, HBD 2, PSA 148.95, QED 0.47
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCCC4)nc3F)cc2n1
InChIKey: POOXTIJHSIUFCQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.59, ALogP 4.64, HBA 6, HBD 1, PSA 83.48, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3c2CC(=O)N3)nc2c(S(C)(=O)=O)csc12
InChIKey: XXPUZUOIOQEZCF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.54, ALogP 2.48, HBA 8, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): Cn1ncc2c(NCCc3ccc4c(c3)OCO4)nc(NCCN)nc21
InChIKey: MPVWVRKRVHOGOD-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 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 355.4, ALogP 1.12, HBA 9, HBD 3, PSA 112.14, QED 0.58
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccccc2C)C1
InChIKey: PHFSKADJAKQTSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 422.55, ALogP 4.81, HBA 5, HBD 2, PSA 76.02, QED 0.62
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1
InChIKey: UDDCXANHFNKXHQ-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 498.54, ALogP 2.79, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIKey: FUCDKIHCZQAFPM-WTDSWWLTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 611.62, ALogP 6.48, HBA 6, HBD 2, PSA 114.35, QED 0.2
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: PXXJMRSTMBBDNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): C[n+]1ccc(C#N)cc1
InChIKey: NQQUGKKTJLAUHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 119.15, ALogP 0.38, HBA 1, HBD 0, PSA 27.67, QED 0.45
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4cnoc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(N)CF)C3=O
InChIKey: PSSQKPFLUZJLND-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 556.64, ALogP 4.51, HBA 8, HBD 1, PSA 104.34, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: SNSLQXJERLQBJZ-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.49, ALogP 4.36, HBA 8, HBD 2, PSA 125.39, QED 0.45
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-c3cscn3)C2=O)C2(CCCC2)C1
InChIKey: AZWVYYLBZYIOSX-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 535.75, ALogP 5.9, HBA 5, HBD 1, PSA 73.74, QED 0.5
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CCC2)CN1C(=O)OCc1ccccc1
InChIKey: RVGPMQMETJYONN-FHWLQOOXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.5, ALogP 1.78, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMDGDJRQIAYPFE-ZSAYTRCTSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2014.32
Compound (SMILES): N#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)cc1
InChIKey: XBSLPZFPNMDPEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.38, ALogP 4.68, HBA 5, HBD 2, PSA 113.8, QED 0.38
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncoc2c1
InChIKey: BUDHVVXPBGMAPV-FMQZQXMHSA-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 362.43, ALogP 3.21, HBA 5, HBD 2, PSA 79.52, QED 0.8
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccc(Oc3ccccc3)c2)c2ccccc12
InChIKey: ZXYOHTIZWDNHIT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 495.58, ALogP 5.62, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): Oc1cc(OCc2ccccc2Cl)ccc1CNc1ccccc1
InChIKey: VTMNLKUOKKVYBC-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: QJRGXOJMPQOLLN-NNVROAHOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.62, ALogP 4.08, HBA 10, HBD 2, PSA 161.28, QED 0.25
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCO[C@@H]2C)s1
InChIKey: WDIJHNXXFBPTDH-MFKMUULPSA-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 479.92, ALogP 3.91, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: MOGNFYGRFDBRMA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.53, ALogP 4.89, HBA 6, HBD 1, PSA 80.48, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccn1
InChIKey: AQAIBLKSANVCAM-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.49, ALogP 1.96, HBA 9, HBD 1, PSA 102.87, QED 0.47
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)ncc2Cl)c1
InChIKey: HOOYZXBJNALUAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.09, ALogP 5.53, HBA 8, HBD 5, PSA 151.13, QED 0.17
Compound (SMILES): CCn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: DLJHLQKPFJJSLK-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.48, ALogP 4.26, HBA 7, HBD 3, PSA 97.86, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(COC2CC2)C1
InChIKey: NKBVGYWANONFTE-AREMUKBSSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human recombinant NSD1 incubated for 2 hrs by AlphaLISA method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 506.56, ALogP 3.27, HBA 9, HBD 2, PSA 121, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: IFPOHAWUWNJYJM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.48, ALogP 2.39, HBA 6, HBD 1, PSA 79.55, QED 0.5
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4c[nH]c5ccccc45)[nH]c3-c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: COMWEQLXRCMGOZ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.61, ALogP 9.23, HBA 1, HBD 2, PSA 44.47, QED 0.25
Compound (SMILES): O=C(CSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1)NNC(=O)c1ccccc1
InChIKey: RMIBDINHPUKKPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 2.5 hrs by ELISA method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.49, ALogP 2.85, HBA 8, HBD 2, PSA 136.23, QED 0.19
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIKey: MIZYOVGYQJUZIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 575.05, ALogP 4.48, HBA 11, HBD 1, PSA 143.7, QED 0.3
Compound (SMILES): COCCN(C)Cc1cccc(Nc2ncc3ccn(CCCNC(=O)C4CCC4)c3n2)c1
InChIKey: DJLLIRITIQDYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin) incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 450.59, ALogP 3.56, HBA 7, HBD 2, PSA 84.31, QED 0.41
Compound (SMILES): O=C1NC(N[C@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-JRMKUJCASA-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 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MKQRTTAPDSDCPH-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.57, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Nc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: JAUZELUMYXAVEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by fluorescence based assay
Measurement: IC50 = 7197 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.25, ALogP 2.38, HBA 5, HBD 1, PSA 77.83, QED 0.69
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(Cc4ccc(Cl)cc4)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: QCHFCNCGSNLDJN-IUQUIDOOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 751.28, ALogP 3.85, HBA 12, HBD 4, PSA 196.99, QED 0.23
Compound (SMILES): COc1ccc(OC)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: RBUWKMKSVPELFF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 95.46, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccccc5Cl)n4)CC3)cc2c1
InChIKey: BMEDBUNSTDIRIM-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 using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.03, ALogP 4.49, HBA 7, HBD 3, PSA 129.31, QED 0.31
Compound (SMILES): N#Cc1cccc(CNC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)c1
InChIKey: CVOYBSATKUKQRO-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.59, ALogP 3.87, HBA 4, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNCCCO)c3)o2)cccc1-c1ccccc1
InChIKey: IEVWCQPSSKKCTG-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 5.39, HBA 7, HBD 2, PSA 80.41, QED 0.21
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC(C)(C)C)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DEXMHPPNXPZZKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.34
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CC3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: KVONGJQUWZZRKX-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 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.48, ALogP 3.26, HBA 6, HBD 2, PSA 88.64, QED 0.43
Compound (SMILES): CC(C)Oc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1
InChIKey: HGKIGMWSQJRKJU-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 482.57, ALogP 2.51, HBA 8, HBD 2, PSA 130.75, QED 0.53
Compound (SMILES): CCCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IOUDYANDPDXEAG-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 521.51, ALogP 7.48, HBA 5, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Cn1ncc2c(NC3CC4(C3)CC(F)(F)C4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VBRNZFLYIMTIQF-INIZCTEOSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.48, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: IFIOCBLERUAAFO-UHFFFAOYSA-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 for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 480.64, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.61
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)C3C=C(F)C=CC3N12
InChIKey: OIGOGALLRVWANF-CCAROEGRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in HEK293 cells
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 272.28, ALogP 1.66, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): Fc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F
InChIKey: KVKDWYWBOKOSHV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.33, ALogP 2.53, HBA 8, HBD 0, PSA 78.19, QED 0.55
Compound (SMILES): CNC(=O)Oc1cc(F)c2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: CWLAIOPWFOOJHQ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: IWSQKFFEJGGURI-UHFFFAOYSA-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 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.57, ALogP 6.68, HBA 5, HBD 2, PSA 84.58, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCc4cc(C)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: KCJCAKVJGNAPFP-GNSPLJBXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.69, ALogP 5.03, HBA 5, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): CN(C)C1CCN(c2ccc3nc[nH]c(=O)c3c2)CC1
InChIKey: KGMFQCCXSLRAOL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 272.35, ALogP 1.45, HBA 4, HBD 1, PSA 52.23, QED 0.9
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: PCTBNAMWQMDXFU-DFIJPDEKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.92, ALogP 3.95, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LARDAUCPJGBKQE-GRXQJBFDSA-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 471.42, ALogP 0.95, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): Cn1ncc2c(Nc3cccc(F)c3F)nc(NCC3(N)CC3)nc21
InChIKey: LSNYPUYRWSPEQK-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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c2ccc(C)c(Cl)c2)CC1
InChIKey: RRMWFQGTQCUDIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 619.2, ALogP 4.74, HBA 5, HBD 1, PSA 90.03, QED 0.44
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(OC(F)(F)F)cc1)CSC2)c1cccc2ccccc12
InChIKey: BGPQDHZMFJVDIN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 455.46, ALogP 5.92, HBA 5, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4cnccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BPRIEPHIWBIUSI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 451.45, ALogP -0.86, HBA 12, HBD 4, PSA 179.12, QED 0.3
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ncc(-c3cccc(Cl)c3)cc1OCCC)C2
InChIKey: DXXUJUZEPBKKNN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.07, ALogP 4.78, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(OCCCNC4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)ccn1)C1CC1
InChIKey: RTUCEZAZQQKDAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6747 nM (pChEMBL 5.170000076293945)
Descriptors: MW 552.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.7, QED 0.19
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](CO)C2)n2nccc2n1
InChIKey: WCYPUPHPEJOCHH-XYPYZODXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 260.34, ALogP 2.04, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): CCCCNC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2n1
InChIKey: QEOXROLAHOVINT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.56, ALogP 3.97, HBA 6, HBD 1, PSA 83.48, QED 0.48
Compound (SMILES): Fc1ccc(-n2cc(COc3cccc4cc(Cl)ccc34)nn2)cc1F
InChIKey: XEIRWSZUQSFDAZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 FP2
Measurement: IC50 = 25640 nM (pChEMBL 4.590000152587891)
Descriptors: MW 371.77, ALogP 4.93, HBA 4, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): CCCCC(=O)n1[se]c2ccccc2c1=O
InChIKey: CDMNHKXHIIZOIV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.2
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)[C@H](C)N(C)C)CCN42)c1C(F)(F)F
InChIKey: SMMVJSZGMHIJNA-FHWLQOOXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 663.15, ALogP 4.09, HBA 10, HBD 1, PSA 113.18, QED 0.41
Compound (SMILES): Nc1nc(N2CCN(c3ccccn3)CC2)ncc1C(=O)Nc1ccccc1
InChIKey: YGQOFQLPAZMPFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.44, ALogP 2.03, HBA 7, HBD 2, PSA 100.27, QED 0.72
Compound (SMILES): COc1c(Cl)cccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: GHMSFFHZNNDIAD-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): Cn1ncc2c(Nc3ccccc3)nc(NCC3(N)COC3)nc21
InChIKey: RBNKCVYLHNAZMU-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 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 3, PSA 102.91, QED 0.65
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(OCC6(F)CCOCC6)c(Cl)c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: GIYLCQVENWAWHE-YJBJDYJBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki > 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1019.04
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: PIFGWPSMJFVPFI-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 590.73, ALogP 2.79, HBA 9, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(F)cc1
InChIKey: DMRKIHGHCBVUGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 551.58, ALogP 3.38, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CC(C)C[C@@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-JVXNRYDGSA-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 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)cc1F
InChIKey: MJZFDUXMJAMGOO-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.43, ALogP 2.7, HBA 6, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1
InChIKey: FISDOFUFPIRYCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 472.54, ALogP 4.92, HBA 5, HBD 1, PSA 71.84, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(CNC3(C4CC4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AHWYEQHWOQZFMR-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 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.5, ALogP 2.3, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: ANFPJPBRQRWMFP-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): Cc1cccc(F)c1CCC1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)C1
InChIKey: OAHAXWZWTTYMRM-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.44, ALogP 1.71, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CNc1cc[n+](CCCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.O=C[O-]
InChIKey: YVDUPWZYKIEVIK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.48, ALogP 2.76, HBA 6, HBD 2, PSA 88.34, QED 0.36