lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: UOFJFRGJQVYXQF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.43, ALogP 4.7, HBA 6, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(C(c4ccccc4)c4ccccc4)CC3)cc2N1
InChIKey: VCKHQICAIILNNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.52, ALogP 4.7, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1c(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)csc1C)C(C)C
InChIKey: MGMPLEQUUZBPNP-BDBKAIJRSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1578.86
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(F)nc3)cc2o1
InChIKey: MSFRPJSHLGSIJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(NC1=Cc2ccc(O)cc2C1)Nc1ccc(NC(=O)c2ccc(O)cc2)cc1
InChIKey: ZKOJOVMBXJOXNC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 401.42, ALogP 4.07, HBA 4, HBD 5, PSA 110.69, QED 0.45
Compound (SMILES): COc1cccnc1S(=N)(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: QWLSMSMZVNXECZ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.34, ALogP 4.19, HBA 4, HBD 1, PSA 63.04, QED 0.91
Compound (SMILES): O=C(c1cnc(N2CCC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: DXZHQCDIJXTBFB-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.47, ALogP 1.75, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: ZIIDLENIRLBDTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: HURJVKYZGYOUAZ-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 546.93, ALogP 4.04, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): CCc1ccc2c(c1)C(C)CCN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: CQGRZCHSQMJPPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.61, ALogP 4.25, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): O=[N+]([O-])C1=Cc2ccccc2CC1C(F)(F)F
InChIKey: NYKHDMUWBHMVPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6R transfected in human 1321N1 cells assessed as decrease in UDP-induced intracellular Ca2+ concentration preincubated with compound for 5 mins followed by UDP addition by fluorescence based analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 243.18, ALogP 3.04, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-VGSWGCGISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: DMNUGIDNJBMWAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 443.53, ALogP 5.07, HBA 5, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CC4)cc3)ccn2)cn1)NO
InChIKey: RDDZIUQONLHGRC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.48, HBA 7, HBD 4, PSA 130.4, QED 0.17
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc6cn[nH]c6c5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: UYIJYGPYQOBRHP-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 569.62, ALogP 3.81, HBA 10, HBD 2, PSA 140.51, QED 0.26
Compound (SMILES): O=C(Nc1nc(CN2CCOCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: ZGQCEFVKRZEGOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.88, ALogP 2.95, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(-c4nccs4)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DZWAKYMEAFALGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 89140 nM (pChEMBL 4.050000190734863)
Descriptors: MW 546.63, ALogP 4.96, HBA 8, HBD 3, PSA 141.23, QED 0.26
Compound (SMILES): C[C@@]1(O)C[C@@H](O)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)n2)C1
InChIKey: ZOXDIXXHLYDJBB-UPSDXOJRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 570.7, ALogP 1.37, HBA 12, HBD 3, PSA 147.89, QED 0.48
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCN(C)CC2)n1
InChIKey: JYKJDFXEWMSPHT-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.39, ALogP 2.77, HBA 6, HBD 2, PSA 65.97, QED 0.86
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](CCN(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LIPXPWGLMWMAOF-HPUNYJORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): CCc1nc(-c2cnc(N)c(C(F)(F)F)c2)c2ccc([C@H]3CN(C)CCO3)cn12
InChIKey: KWUZOEWLBBLFJJ-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.42, ALogP 3.56, HBA 6, HBD 1, PSA 68.68, QED 0.72
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1NS(C)(=O)=O
InChIKey: KBKQPZVFCVHHMG-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.47, ALogP 3.14, HBA 8, HBD 2, PSA 128.1, QED 0.57
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CCO)c(C)nc21
InChIKey: IIOYLRMQIHVTCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 371.4, ALogP 0.49, HBA 8, HBD 4, PSA 149.39, QED 0.52
Compound (SMILES): CCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: YSKVFYPQHMFGBC-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 4.4, HBA 9, HBD 0, PSA 85.76, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-DTYRKTEASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant wild-type KRas (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2186.55
Compound (SMILES): NC(=O)c1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: AFLLVDOQOXOYKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 360.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.49, ALogP 3.54, HBA 4, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCN(C)C)OCO5
InChIKey: QQSLSJFWUITIRA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.56, ALogP 3.55, HBA 8, HBD 0, PSA 65.4, QED 0.36
Compound (SMILES): Cc1cc2c(Cl)ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)c2o1
InChIKey: OPROWWJLUYKCAJ-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.06, ALogP 7.6, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1ccccc1[N+](=O)[O-]
InChIKey: ZGOJYIXTRYMBCC-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 885.1, ALogP 8.74, HBA 10, HBD 2, PSA 152.35, QED 0.03
Compound (SMILES): S=C(N/N=C/c1cccs1)Nc1c2ccccc2nc2ccccc12
InChIKey: XORYBWVMAKAOCH-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34630 nM (pChEMBL 4.460000038146973)
Descriptors: MW 362.48, ALogP 4.77, HBA 4, HBD 2, PSA 49.31, QED 0.24
Compound (SMILES): NC(=O)CN(Cc1ccc(CO)cc1)C(=O)CNC(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: CYXFRNSMCAJWMA-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 802.4, ALogP 2.01, HBA 8, HBD 6, PSA 174.45, QED 0.13
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)c(F)c2)CC1
InChIKey: QKRGPWIHPOKZOP-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 650.64, ALogP 7.24, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c(Cl)c1
InChIKey: GSFVFDFUVBEVTM-MRXNPFEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 551.02, ALogP 3.92, HBA 6, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: HJYOEUOFKSMGGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.03, QED 0.34
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4c(C)cccc4C)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: AZDRGSXRRXSMEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.63, ALogP 6.51, HBA 7, HBD 1, PSA 68.74, QED 0.3
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3ccccc3)cn12
InChIKey: IYVHDXDVOAMYEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 32.91 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.47, ALogP 3.89, HBA 9, HBD 1, PSA 90.23, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccccc2)[nH]1
InChIKey: SPEVKSNJOMMNQI-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.6, ALogP 4.65, HBA 4, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4cn[nH]c4)cccc3s2)c1
InChIKey: OXUAGTGCCVSHNB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)nc1
InChIKey: MLRALMWIDDPAFB-SECBINFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.38, ALogP 2.82, HBA 8, HBD 2, PSA 123.92, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccc(Cl)c4)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: PWEMRPNUGYZPBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 583.91, ALogP 7.31, HBA 7, HBD 1, PSA 68.74, QED 0.23
Compound (SMILES): Oc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: UCJZYWHWTZGEJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)NC1CCCC1
InChIKey: ZPIHQQSBGNQPQQ-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 43520 nM (pChEMBL 4.360000133514404)
Descriptors: MW 462.56, ALogP 3.31, HBA 7, HBD 4, PSA 117.9, QED 0.45
Compound (SMILES): CSc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: IAHDPDGBDDVVSQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.61, ALogP 3.48, HBA 7, HBD 3, PSA 115.65, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)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(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[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(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: UWTKZXCZCNXUTG-WEMWJSLMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRas G12D mutant (unknown origin) by TR-FRET assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 2715.23
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: PKWGDLAGIYEUQZ-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 393.43, ALogP 2.86, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): O=C1Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2N2c3ccccc3C[C@@H]12
InChIKey: GBNHWGSPRJTJND-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His-tagged PRMT1 (unknown origin) extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.5, ALogP 3.2, HBA 7, HBD 3, PSA 93.62, QED 0.59
Compound (SMILES): Nc1nc(OCc2ccccc2Cl)c2nc[nH]c2n1
InChIKey: DCMHLFOYESMRJU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.7, ALogP 2.17, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1cc(C(C)(C)CCCCCCN=C=S)cc(OC)c1[C@@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C
InChIKey: LLPCAROHXBWACQ-XPWALMASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.71, ALogP 6.71, HBA 5, HBD 1, PSA 51.05, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3F)c3ccccc23)C1=O
InChIKey: FGEMJJKCMRROHQ-WSVATBPTSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of male Wistar rat kidney ALR1 using D-glucuronate as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 489.32, ALogP 4.71, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1ncc(NC(=O)c2ccc(-n3cccn3)nc2)cn1
InChIKey: LCQRJEGKYHTJTL-KRWDZBQOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 441.5, ALogP 2.42, HBA 9, HBD 1, PSA 104.96, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)CCC4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: ZWAOMFXIDYGJLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.56, ALogP 4.51, HBA 5, HBD 3, PSA 118.59, QED 0.3
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCO)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NYKJZBGXAAHGPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.44, ALogP 2.76, HBA 7, HBD 2, PSA 106.5, QED 0.58
Compound (SMILES): Cc1nnc2ccc(N3CCC(C)CC3)nn12
InChIKey: NODJHUWKRQTQFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 231.3, ALogP 1.67, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): Cc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: RAVKDMVVTZHTCJ-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.48, ALogP 5.02, HBA 3, HBD 2, PSA 49.31, QED 0.23
Compound (SMILES): COc1cccc2c(NC34CC(NS(N)(=O)=O)(C3)C4)ncnc12
InChIKey: SWWAGFHOSZOFEL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.39, ALogP 0.52, HBA 6, HBD 3, PSA 119.23, QED 0.73
Compound (SMILES): CC[S+]1CCCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: XLPCTOMWLFQOQC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9 nAChR expressed in xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.44, ALogP 4.45, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: QXGVEYHHHIIWTF-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.51, ALogP 3.81, HBA 6, HBD 2, PSA 90.04, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1
InChIKey: IWTAOVDGCFFSAF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.3, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COCCNC(=O)C(C1CC2(C1)CC21CCC1)N(C(=O)c1cn(C)cn1)C1CCCN(c2cccc(C)c2)C1
InChIKey: YRHFNZHEJUFLGR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 533.72, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2cnc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cn2)cc1
InChIKey: ZHPRIFHJZVPEOU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 482.32, ALogP 6.26, HBA 6, HBD 1, PSA 98.34, QED 0.33
Compound (SMILES): C[C@H]1CN(c2cc([N+](=O)[O-])ccn2)CCN1c1ncc(NC(=O)c2ccc(N3CC(F)(F)C3)nc2)cn1
InChIKey: PXXZIXXCXQUNDN-HNNXBMFYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.49, ALogP 2.6, HBA 10, HBD 1, PSA 133.52, QED 0.39
Compound (SMILES): CCCOc1ccc(C2c3c(nn(C)c3C)C(=O)N2c2ccc3[nH]cnc3c2)c(F)c1
InChIKey: JCVCXIDCZJOENC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPTCL (unknown origin) assessed as inhibition constant
Measurement: Ki < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 419.46, ALogP 4.28, HBA 5, HBD 1, PSA 76.04, QED 0.52
Compound (SMILES): C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: ZFPXWLXISLIMMB-RTWAWAEBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 386.58, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: JPETWSVDCFOFDQ-OPEKNORGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 6889 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.97, ALogP 4.09, HBA 7, HBD 2, PSA 144.76, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(C3CCNCC3)c2)cc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1.Cl
InChIKey: CBDCATNQMPYBML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.62, ALogP 5.35, HBA 7, HBD 4, PSA 117.9, QED 0.23
Compound (SMILES): CC1(C)c2ccc(C3CCNCC3)cc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: DILRMESFNBVNMG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cc3ccccc3o2)cc1
InChIKey: LODBBTJQGBJFIX-JHMJBTLWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.35, ALogP 4.89, HBA 3, HBD 0, PSA 39.44, QED 0.38
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1c(F)cccc1F
InChIKey: JQNRKUMIRSWWGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.64, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCC2)CC1
InChIKey: HIJKISNIBJNDSE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 525.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.52, ALogP 2.53, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-CVEARBPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: HKTVUYVQWLQPGA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.51, ALogP 4.65, HBA 4, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): O=C(O)C1=CC2NC(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)=NC2C=C1
InChIKey: DKPBOTMIJCVDRU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 522.39, ALogP 5.77, HBA 6, HBD 2, PSA 96.95, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)[Se]N=S2(C)=O
InChIKey: ANKVOJINBRYLEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 246.19
Compound (SMILES): N#Cc1nccc(C(=O)NCc2n[nH]c3ccccc23)n1
InChIKey: VABSAIHDMHEBCJ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.28, ALogP 1.15, HBA 5, HBD 2, PSA 107.35, QED 0.75
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)c2ccc3ccccc3c2N1
InChIKey: PDCCWKDJZDPCIH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.53, ALogP 4.93, HBA 4, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: RJUMROMRLFSECM-JYOMAFKJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 362.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.53, ALogP 2.73, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2cc(Br)ccc2O)c2c(Br)cccc21)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QFZVGQPUWIBQFU-MEFGMAGPSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO receptor (unknown origin) expressed in HEK293T cell membranes measured after 4 hrs by liquid scintillation spectrometry.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 617.21, ALogP 3.94, HBA 7, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using alpha-napthoflavone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nccc(Cl)c4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: VILOXSWJSVEEHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): O=C(c1cnc(N2CC(O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: BTRLUKXMVZUURM-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.42, ALogP 0.97, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=S)NC1COCC1(F)F
InChIKey: YDKLWLHRTVBGGI-FTNKSUMCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 301.36, ALogP 1.98, HBA 3, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): COc1csc(C2CNCCO2)c1
InChIKey: GJHMIDXJMAYLLM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: OMLBTVVHCSHNRO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 405.46, ALogP 1.18, HBA 8, HBD 2, PSA 123.05, QED 0.63
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(CO)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: CRZJBGHMHHCRAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 13.78 nM (pChEMBL 7.860000133514404)
Descriptors: MW 545.59, ALogP 7.03, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2B (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCCC2
InChIKey: XKQXOCMFPFXECP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 479.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 580.71, ALogP 6.02, HBA 9, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CNCCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RBPDUKCCNSXVDQ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 453.93, ALogP 3.45, HBA 6, HBD 2, PSA 100.36, QED 0.51
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CC5CCC4C5)[nH]3)oc12
InChIKey: JAMSKYYZZOQDQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 581.69, ALogP 7.87, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(O)C[C@H](CN1CCCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HESPXVHRPQPAAJ-OEXUWWALSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.65, ALogP 4.27, HBA 6, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: HXWDZUASCXNLID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.46, ALogP 2.82, HBA 5, HBD 1, PSA 83.13, QED 0.46
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1CC
InChIKey: CYESXOYMHZUAMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CC2)cc1
InChIKey: SHANYXYPXNAALF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 626.71, ALogP 1.68, HBA 9, HBD 2, PSA 149.49, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NFIHVLQCZFRQQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.54, ALogP 1.78, HBA 7, HBD 2, PSA 143.01, QED 0.53
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2Cl)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JKENUWYYQOEEJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.67, ALogP 4.64, HBA 4, HBD 2, PSA 58.2, QED 0.6