lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cn(Cc2ccc(Cl)cc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: IDDFWVVVUTZKFY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.83, ALogP 3.55, HBA 5, HBD 2, PSA 103.57, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZILOINZZGFDOLE-AMNZSHNSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 0.88, HBA 8, HBD 9, PSA 227.1, QED 0.1
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(Nc2nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: QUSPLYDLBPTSTC-SFHVURJKSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 527.09, ALogP 4.98, HBA 9, HBD 3, PSA 135.2, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c[nH]c2cccc(F)c12
InChIKey: ZXGSXBKTNNCUFJ-KMKPOHAJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 232.3, ALogP 2.94, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZTFYCCPOFSWSRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 516.6, ALogP 4.73, HBA 9, HBD 2, PSA 114.63, QED 0.16
Compound (SMILES): Cc1ccccc1OC/C(=C/F)CN
InChIKey: PFEFFQHUAZJIGH-UXBLZVDNSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 195.24, ALogP 2.19, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CN/C(=N\C#N)NCCCCCc1cccc(F)c1
InChIKey: AJGWHQDEHLQXNO-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.18, HBA 2, HBD 2, PSA 60.21, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: FNVKNXUOXYUBDJ-RPFZUVJRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1199.61
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)C2
InChIKey: PKCVIEAEQWBROQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.9, ALogP 4.82, HBA 7, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MZERYISUKXJKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 268.3, ALogP 2.33, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Br)cc2)cc1
InChIKey: KLZURSWNFBVOBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 369.28, ALogP 2.43, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-HCOONLMZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1215.47
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: XTJARSYKQDZEOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 563.67, ALogP 6.58, HBA 7, HBD 1, PSA 62.11, QED 0.26
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: AMADCPJGBSNNOL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.56, ALogP 4.68, HBA 7, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5CCCCC5)cc34)cn2)CCN1
InChIKey: JNUDAPQWPZBKLD-OAHLLOKOSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.5, ALogP 2.81, HBA 6, HBD 2, PSA 72.97, QED 0.73
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1
InChIKey: OSJHTDQVEXWUPB-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1049.58
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: WCGYPEYBFBDXSF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): Cc1c(CN(CCNC(=O)/C=C/c2cccnc2)c2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: XNGCZDHVLXSBHA-DTQAZKPQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 573.69, ALogP 6.48, HBA 6, HBD 1, PSA 92.51, QED 0.19
Compound (SMILES): CCCOc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: ZOMQDHLEVLBENQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.47, ALogP 5.63, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FSHFHBWUJFKAED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 508.59, ALogP 5.31, HBA 6, HBD 3, PSA 89.05, QED 0.17
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: LALKFDPWTHUMTO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.63, ALogP 6.09, HBA 5, HBD 2, PSA 97.13, QED 0.33
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C)c5)CC4)cnn3c2C)cc1
InChIKey: CAXAQKSVUQVNFK-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 453.59, ALogP 4.52, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIKey: HSERBMOWEPPECM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.08, ALogP 4.55, HBA 7, HBD 4, PSA 102.65, QED 0.23
Compound (SMILES): CN(CCO)c1ccc2cc(/C=C/C=C/C=C(C#N)C#N)ccc2c1
InChIKey: MVMYJVGEUOSIIR-ZUVMSYQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) measured by competitive radioligand binding assay
Measurement: Kd = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.4, ALogP 3.81, HBA 4, HBD 1, PSA 71.05, QED 0.65
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3O)c(=O)c3ccccc32)cc1Cl
InChIKey: CCJDAJDMXOTKLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): COc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
InChIKey: GUXLMYYFWLSMCP-AEFFLSMTSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.51, ALogP 2.42, HBA 10, HBD 2, PSA 128.05, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\SC(N)=NC2=O)cc1OCc1ccc(Cl)cc1
InChIKey: ZSEMSLCACOUIRO-SXGWCWSVSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.85, ALogP 3.86, HBA 5, HBD 1, PSA 73.91, QED 0.8
Compound (SMILES): CC(=O)N(Cc1ccccc1OC[18F])c1cnccc1Oc1ccccc1
InChIKey: HSYRKMNHUANBOW-KVTPGWOSSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO receptor in human Leucocyte incubated for 30 mins by beta-counter analysis
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.39, ALogP 4.73, HBA 4, HBD 0, PSA 51.66, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
InChIKey: HTWYZAYGZXELNS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 30 mins by indophenol method
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.03, ALogP 6.85, HBA 2, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIKey: HOVSHLIABPDKFC-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.25, ALogP 2.84, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: JQWRCQDSGOIIKC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.51, ALogP 3.83, HBA 7, HBD 3, PSA 101.3, QED 0.39
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc(C(=N)N)cc2Cl)C[C@@H]1Oc1ccc(C(=N)N)cc1Cl
InChIKey: LQFOZYINFGLCLH-MHGIMSBQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.44, ALogP 1.25, HBA 6, HBD 10, PSA 242, QED 0.17
Compound (SMILES): C[C@H](CC(=O)Nc1cc(C(=O)NCC(F)F)nn1C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: ABCXEHSEVZQEED-SZNDQCEHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.54, ALogP 1.2, HBA 7, HBD 3, PSA 128.67, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: SDGHGJWNHFEINE-PYRNPVBESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.67, ALogP 5.17, HBA 5, HBD 2, PSA 105.23, QED 0.24
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MFURNFAEMKSLIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.6, ALogP 3.14, HBA 6, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccsc2n1
InChIKey: CHPUTZINQPKHSH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 944.69 nM (pChEMBL 6.03000020980835)
Descriptors: MW 584.75, ALogP 5.58, HBA 10, HBD 1, PSA 83.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIKey: KVCQGKXGOOUPLT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.57, ALogP 3.75, HBA 5, HBD 2, PSA 82.05, QED 0.43
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21
InChIKey: LZUYOYKXEXENTQ-ZDUSSCGKSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.43, ALogP 1.9, HBA 6, HBD 1, PSA 100.46, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc([18F])cc3)n2)cc1
InChIKey: VHGJVDSEBQVHRX-LRFGSCOBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(C)ccc1NS(=O)(=O)C1CC1
InChIKey: KNAHALYPMLPJDV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.46, ALogP 3.55, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C)c(C)nc21
InChIKey: YLWKYFSHDVCZRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N2CCCC2)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: HALJYBAEKMDDOO-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 740.3, ALogP 0.4, HBA 8, HBD 5, PSA 178.28, QED 0.14
Compound (SMILES): Nc1nc(-c2ccccc2F)c2ccccc2n1
InChIKey: JDOJBYFGBQKAOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): N#Cc1cccc([N+](=O)[O-])c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NAIRFBBTOYEUSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): Cn1nc(C(=O)N2CCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c2ccccc21
InChIKey: KPALBYLTRZDOII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.46, ALogP 3.46, HBA 6, HBD 0, PSA 47.85, QED 0.54
Compound (SMILES): Cn1cc2cc(Nc3nc(=O)n(-c4cncc5c4COC5)c(=O)n3Cc3cc(Cl)c(F)cc3F)c(Cl)cc2n1
InChIKey: PMQBQICRPJDOGW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.36, ALogP 4.08, HBA 10, HBD 1, PSA 108.86, QED 0.32
Compound (SMILES): CNC(=O)Cn1c(=O)[nH]/c(=N\c2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIKey: JHDIUUFGPILEJO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 10-His-tagged SARS-CoV-2 3CL protease (1 to 306 residues) expressed in Escherichia coli BL21(DE3) using Dabcyl-KTSAVLQSGFRKME-[Edans]-NH2 fluorogenic peptide as substrate incubated for 3 hrs by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 499.4, ALogP 1.69, HBA 7, HBD 2, PSA 110.48, QED 0.38
Compound (SMILES): Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: YCJDODJHTIRWNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC1=O
InChIKey: AWBPBCHANQNQSJ-AGQUMJSNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2024.46
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: IQZMKLPTLQGCSF-ZFGGDYGUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.46, ALogP 3.54, HBA 8, HBD 1, PSA 135.88, QED 0.34
Compound (SMILES): CCc1cccc(CC)c1Oc1ccc(NS(=O)(=O)CC)cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12
InChIKey: ZLZZZIVYOLMVMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 644.79, ALogP 7.13, HBA 8, HBD 2, PSA 120, QED 0.15
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cccc2-c2c(O)ccc(C)c21
InChIKey: RYVBWPURLLAQJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 61150 nM (pChEMBL 4.210000038146973)
Descriptors: MW 359.43, ALogP 4.63, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c(/C=C/c5cc(OC)cc(OC)c5)cc(=O)oc43)o2)cc1
InChIKey: QIMIRHMROLJATG-SNAWJCMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.48, ALogP 6.4, HBA 6, HBD 0, PSA 71.04, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GJOOPPJNXSQMMK-BMBPZZTMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.49, ALogP 1.58, HBA 4, HBD 3, PSA 104.37, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccn[nH]1
InChIKey: IZQYRTPRXYJMAX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.51, ALogP 5.69, HBA 9, HBD 3, PSA 126.94, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: MSNDBGHTMCHRQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.07, ALogP 6.67, HBA 5, HBD 3, PSA 95.59, QED 0.25
Compound (SMILES): COc1ccc2cc(C3CCCN3C)oc2c1
InChIKey: SZDNKHCPDYMOET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.21, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: MVTBVFJIRCRCHZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.45, ALogP 3.39, HBA 5, HBD 4, PSA 110.1, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: RQZDFNXWWDYUQI-IFJBLKETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): COc1ccc2nc(N3CCCN(C)CC3)cc(NC3CCN(C)CC3)c2c1
InChIKey: HJHUUXSURINUPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated peptide/SAM as substrate incubated for 1 hr by AlphaLisa assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.54, ALogP 2.89, HBA 6, HBD 1, PSA 43.87, QED 0.88
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4Cl)cc3c21
InChIKey: IDDNEGNUFIOIDE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527, ALogP 3.77, HBA 7, HBD 1, PSA 84.63, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2C[C@H](OCC(=O)O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: AZHURFFPWLSDAK-SZHSNNHUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2124.53
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2)s1
InChIKey: HNULSSDGQLTZCV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 499.64, ALogP 1.53, HBA 8, HBD 2, PSA 101.12, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@@H]3COCCO3)cc2)c1OC
InChIKey: ITHVYCKTQCDGNM-MPTDGOKMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.63, ALogP 3.02, HBA 10, HBD 5, PSA 164.83, QED 0.23
Compound (SMILES): C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
InChIKey: QKIKTQLOBNLUOX-GOEBONIOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.99, ALogP 2.9, HBA 9, HBD 3, PSA 108.44, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VISMMNWJZQCGHC-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1250.59
Compound (SMILES): Oc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: HOZIURBGZFNMKB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 4, HBA 5, HBD 2, PSA 63.22, QED 0.58
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(F)cc32)cc1
InChIKey: PSXLEUCXTBRTSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.46, ALogP 4.9, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccccc3F)CC2)cc1O
InChIKey: BAHSFHOHRNWRNW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 82.83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.43, ALogP 1.22, HBA 6, HBD 3, PSA 136.9, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1cccc(F)c1
InChIKey: QNFSEODUAQYABZ-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 532.44, ALogP 6.6, HBA 4, HBD 2, PSA 70, QED 0.34
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H]4CC[C@@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BJAFXPJUBHYAHR-GDIGMMSISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.57, ALogP 2.68, HBA 7, HBD 3, PSA 125.85, QED 0.52
Compound (SMILES): Clc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: NHZNMMAEOYALKY-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): CCc1ccc2nc(NCc3ccco3)n(Cc3ccccc3)c2c1
InChIKey: LDCFYBZVZKLQEQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 4.85, HBA 4, HBD 1, PSA 42.99, QED 0.55
Compound (SMILES): NNC(=O)c1nc(NCc2ccccc2)cc(-c2ccccc2)n1
InChIKey: WZFHHGKHOXBWMQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: QLGNKQKFTNLRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 428.55, ALogP 3.95, HBA 4, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cc2ccccc2o1
InChIKey: IGROJONMNMZJKX-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.43, ALogP 5.71, HBA 5, HBD 2, PSA 95.49, QED 0.31
Compound (SMILES): Cc1c(F)ccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: NWJHUIUKWIDBNZ-KRWDZBQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: LONNBPJWURFGHA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.49, ALogP 7.52, HBA 5, HBD 1, PSA 58.87, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Cl)c(F)c3)C2=O)cc1
InChIKey: NGQRSPQNTMCIAK-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 571.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: QOIJTELOSKKPNI-PSTIOWGYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ACVXXVOFCAHBAT-HJKWLTBHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 533.55, ALogP -2.97, HBA 16, HBD 7, PSA 241.94, QED 0.14
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3C3CC3)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: PEVAZODZBGMVOC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.58, ALogP 3.93, HBA 8, HBD 1, PSA 103.18, QED 0.55
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(C)cc1
InChIKey: AKUKDCQXEDELQE-NSFAQDIFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 449.6, ALogP 4.79, HBA 3, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: LKBHXIGARNMCAY-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.37, ALogP 0.87, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)C3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2F)[C@H]1NC(C)=O
InChIKey: IPNYHERHTXJTGR-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.57, ALogP 4.44, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1ccc(F)cc1
InChIKey: WAMHVXCCTVLZNH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 368.84, ALogP 5.46, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CN(CCC1CCCCCC1)Cc1cccc2[nH]ccc12
InChIKey: HSYNJVJJCTZAIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 348.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.45, ALogP 4.96, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
InChIKey: LCYVCWZTHVYHSH-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.52, ALogP 1.57, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): O=C(O)CSc1nc2cnccc2n1Cc1ccc(C2CC2)c2ccccc12
InChIKey: QDPZVSKBSWHUHU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.48, ALogP 4.69, HBA 5, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)o2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RDFLIMPCLPMKOW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.46, ALogP 1.39, HBA 5, HBD 4, PSA 144.45, QED 0.31
Compound (SMILES): O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: VKFYQLQUQJGLMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using peptide substrate in presence of ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.19
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CC4)cn1
InChIKey: DYAFJLRLMLTUOD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.37, ALogP 2.71, HBA 5, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: CDQCXYLWMPOTMJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 3.89, HBA 6, HBD 2, PSA 109.32, QED 0.31
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NCc3ccco3)C2)n[nH]1
InChIKey: MSOQJWBZGORHSL-GFCCVEGCSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.4, ALogP 1.84, HBA 4, HBD 3, PSA 103.26, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1c(Br)ccc(C(F)(F)F)c1Br)c1ccc2c(c1)OCO2
InChIKey: DBTFQHXBNQOCMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 526.13, ALogP 5.09, HBA 4, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC(=O)C(F)(F)F)cc1
InChIKey: VBTNYSKMVYUEHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 655.08, ALogP 4.92, HBA 9, HBD 2, PSA 118.42, QED 0.24
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCS(C)(=O)=O)c4)c3n2)C1
InChIKey: LSWRRAICGUIZHV-PUAOIOHZSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 633.6, ALogP 3.71, HBA 11, HBD 2, PSA 144.65, QED 0.3