lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C4(O)CCC4)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: IUCAAFZTONTLGK-MHZLTWQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 447.58, ALogP 4.42, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): COc1cc(F)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: JSRQWEKGPZNECQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.48, ALogP 4.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](N5CCOCC5)CC4)n3-2)OCCO1
InChIKey: VNXVCMPWEJYOGO-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.96, ALogP 3.12, HBA 7, HBD 0, PSA 61.64, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIKey: BUVBMCQPLQRPEW-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.47, ALogP 3.13, HBA 7, HBD 2, PSA 108.13, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: FLQLIKMSUKKSEA-TUFLPTIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.62, ALogP 2.15, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: YLKLQQZRLJLJCA-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.95, ALogP 4.75, HBA 4, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): COc1cccc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: GLPYTOPPFNWDSO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.46, ALogP 4.99, HBA 7, HBD 1, PSA 83.72, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cc(OC)ccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GDNLUGIYLNERPL-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.39
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)[C@@H](Br)C[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: VYNHXIVBGQAGPG-UZOKODQWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse BMDMs assessed as reduction in pyroptosis activity preincubated with LPS for 4 hrs followed by compound addition for 30 mins prior to nigericin addition and measured after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.49, ALogP 6.8, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: ARFRDHRNFVIREW-NBILRRPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 541.06, ALogP 5.54, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): Cc1cc2n(n1)CCN(C(=O)c1c(N)n(-c3c(C)ccc(O)c3C)c3nc(C)c(C)nc13)C2
InChIKey: VSZLUQMOTCYHTO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 3.1, HBA 8, HBD 2, PSA 115.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl
InChIKey: BHLVCBVYULZFJA-CNHKJKLMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.21, ALogP 2.74, HBA 7, HBD 1, PSA 141.96, QED 0.34
Compound (SMILES): C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BWYUHFXGQGJEFK-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.59, ALogP 5.44, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: STUPNIAINVIMMB-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.57, ALogP 4.28, HBA 6, HBD 2, PSA 82.62, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YAVLOLUBQRHBBR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.32, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4ncnc(NCC5CCOCC5)c4c3)c2c1
InChIKey: HEJYZNPNPKXOGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 359.43, ALogP 4.01, HBA 5, HBD 2, PSA 75.72, QED 0.58
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GDKSDPBBGUPQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HHZOPFQECFWKCZ-PCPRHZMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 3549 nM (pChEMBL 5.449999809265137)
Descriptors: MW 734.86, ALogP -1.14, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC(C)(C)CN)CCCCCOc1ccccc1CN3
InChIKey: HLSGDZZAUXGGFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.62, ALogP 4.21, HBA 8, HBD 2, PSA 93.6, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccc(OC)cc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: XUZBQLNKJLZBQM-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.39
Compound (SMILES): CC(=O)N[C@]12CCC(=O)N[C@@]1(C)CC[C@@H]1c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@H]12
InChIKey: IUVKCQSHXJGPOB-CXUOJKITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 467.65, ALogP 3.92, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: MQKLARRXBCCDGZ-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 6.35, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(N)cc2)NC1=O
InChIKey: WAZHDBPPZFPCNF-CKWFMCAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 617.84, ALogP 4.51, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: BUGIUSXOHOASKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 671.75, ALogP 6.58, HBA 9, HBD 2, PSA 127.93, QED 0.18
Compound (SMILES): O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1ccccc1
InChIKey: BNTOPIQKUZXNNH-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.37, ALogP 1.67, HBA 4, HBD 2, PSA 100.54, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCCCCCC(=O)NO)C(=O)NCc1ccc(F)cc1F
InChIKey: IZJYSSDDWSHRIN-UWJYYQICSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 569.65, ALogP 1.97, HBA 6, HBD 6, PSA 165.73, QED 0.1
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: UXNLZQSYGMSGCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 = 152.66 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: FICDIHOPMQGUPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.39, ALogP 4.8, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): COc1cccc(Cc2ccnc(Nc3cccc(C(=O)NCCO)c3C)c2)c1
InChIKey: CMEVULHHYGVXAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.47, ALogP 3.46, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1OCC(=O)NO
InChIKey: RQSWNVADTUTBIA-XBXARRHUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 488.33, ALogP 4.42, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): CC(C)c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: MBUPAWYIYXGPCY-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 533.08, ALogP 4.84, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): c1nc(NCC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: BAGHAVOCAUJPPW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.52, ALogP 3.3, HBA 6, HBD 2, PSA 75.3, QED 0.65
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: ZHADOAJSBSXFFK-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 353.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 755.65, ALogP 4.95, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(C#N)c1
InChIKey: ICJVBTDTJNGSFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 5, HBA 4, HBD 2, PSA 70.07, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(OC(F)(F)F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: NQEHZLUZPDZXDQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: ZKVZHPZFKSIJFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.04, ALogP 7.01, HBA 4, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: COSVDEYENWRMCL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 46.51 nM (pChEMBL 7.329999923706055)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIKey: RZNFFGFSOSCVQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 29.09 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.53, ALogP 3.95, HBA 9, HBD 2, PSA 97.56, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)C2(c3ccccc3C(C)C)CNC2)c(OC(F)F)c1
InChIKey: ZELZMZDZQZKANU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.42, ALogP 3.59, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc(F)c1
InChIKey: IULZWXNTRQMEAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 95210 nM (pChEMBL 4.019999980926514)
Descriptors: MW 385.44, ALogP 4.79, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: KNPLSRBVKFTLQU-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 475.55, ALogP 1.59, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: ZRWQMVDTZBQFOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 555.81 nM (pChEMBL 6.25)
Descriptors: MW 612.57, ALogP 8.18, HBA 5, HBD 3, PSA 91.93, QED 0.14
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1
InChIKey: SGHPMNZKGQNDQT-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 594.52, ALogP 3.5, HBA 6, HBD 4, PSA 154.14, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WCJVPCLKSPEEOC-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of Nav1.6 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)NCc1ccccc1
InChIKey: QEDRWCZKWJJCHF-IBGZPJMESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.95, ALogP 2.63, HBA 5, HBD 4, PSA 119.86, QED 0.16
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-UHSQPCAPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: DJLCIWNEKNVWCE-AZPCTYKRSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.72, ALogP 0.55, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6c(F)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: MISGQJNHHRBECV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.06, ALogP 6.88, HBA 6, HBD 1, PSA 80.73, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@H]2F)cc1
InChIKey: ACGMNHREYQCHCG-RPWUZVMVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.55, ALogP 4.61, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCOc1cc(Oc2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: ITAHXDJEASWQFN-QFUKOUJRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (1-212) (unknown origin) using BIOTIN-AHXAHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 867.06, ALogP 7.77, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): Cc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIKey: OVJPDHMCQSBHHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 337.81, ALogP 5.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): C[C@@H]1CC(c2ccccc2)=NN(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: NYHIXPIBUNDOQS-CYBMUJFWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.28, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
InChIKey: NRCYDDLRPFXMNA-NYHFZMIOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 2 to 5 mins by Manual patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 443.51, ALogP 2.36, HBA 9, HBD 1, PSA 108.96, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1OC
InChIKey: GDMDHJHHRDGXSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.5, ALogP 1.28, HBA 8, HBD 2, PSA 128.62, QED 0.55
Compound (SMILES): c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZCUQULVAZZUCRJ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.59, ALogP 3.35, HBA 7, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: KXIIVBZFMTXHRP-VWNXMTODSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.55, ALogP 2.96, HBA 5, HBD 2, PSA 59.83, QED 0.82
Compound (SMILES): O=C(C1CCCC1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: UDRZMRNDYHSREM-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Binding affinity to human wildype PREP assessed as binding constant by ITC analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.56, ALogP 3.75, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CC(=O)Oc1cccc(Cn2cccc2C(=O)c2ccccc2Cl)c1
InChIKey: FQSYTQHDFDFNQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: PJDJUXUYWFQJHO-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 by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 355.44, ALogP 0.69, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): O=C(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: SGAPFIIMUCHBHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 896.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CC(=O)O)c1ccccc1Cl
InChIKey: RTPIJAVXJNAJOS-SFHVURJKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity: For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 30 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititre plate (from Greiner, TC plate, black with clear base) and incubated at 33° C., 5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 6.3 mM Probenecid, 5 μM Fluo-8 AM, 0.0112% Pluronic®] and incubated at 37° C., 5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode, 2 mM CaCl2, 0.002% SmartBlock (from CANDOR Bioscience GmbH). 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C., 5% CO2 for 10 minutes. The FP receptor is activated by adding 40 μl of 2 nM (final concentration) PGF2α in calcium-free Tyrode, 2 mM CaCl2, 0.002% SmartBlock, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra®, Molecular Devices) for 120 seconds.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.84, ALogP 6.61, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: VKHLPLUBXYRROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.57, ALogP 1.63, HBA 7, HBD 2, PSA 156.96, QED 0.4
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: NHCGDXSCEXFHOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2c2[nH]c(C3CCCCC3)nc12
InChIKey: RKTWDGVDPDDKNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.36, ALogP 7.23, HBA 3, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3Cc3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JZCAVRLZHKRBTH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.98, ALogP 8.98, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: LOQLLROYAMJAOA-YMOWUADOSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1895.09
Compound (SMILES): Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: FMBQVYHUYITHQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.42, ALogP 1.44, HBA 6, HBD 2, PSA 124.15, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: WBPRQKCDTRGEBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.56, ALogP 6.41, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)oc12
InChIKey: AXKWUELZVLBZPU-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 484.38, ALogP 5.91, HBA 7, HBD 1, PSA 76.72, QED 0.21
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: KDHAELYJVCOBFL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 616.54, ALogP 8.19, HBA 7, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: VRPBAJQNXMUSBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 527.67, ALogP 6.73, HBA 7, HBD 2, PSA 112.25, QED 0.14
Compound (SMILES): Cc1cc(C(N)=O)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: ABIXPIGGPYBTDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.36, ALogP 3.03, HBA 4, HBD 1, PSA 84.7, QED 0.81
Compound (SMILES): Cc1cccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: PLSFUZYMFRCZAC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 321.33, ALogP 4.25, HBA 4, HBD 2, PSA 79.65, QED 0.75
Compound (SMILES): Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)cc(F)c(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: UULOMPXQVNASAV-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 566.63, ALogP 5.02, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BWSCZQNHBLIKPF-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.61, ALogP 4.98, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1
InChIKey: LGLFETKRYQIKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.84, ALogP 4.33, HBA 6, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
InChIKey: NJLMIILZNLZZFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of 5FAM-tagged RET (unknown origin) using 5FAM-EPLYWSFPA as substrate incubated for 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COC1=CC2C[C@@H]3c4cc(O)c(OC)cc4CCN3CC2C=C1O
InChIKey: OYYAWRVAKORPPE-SSDMNJCBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 62.16, QED 0.87
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: QWZFMWZITFCBAZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.8, ALogP 9.18, HBA 4, HBD 2, PSA 56.84, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CN(C(=O)Cc2ccccc2)C/C1=C\c1ccccc1Br
InChIKey: WRXXAJNPAFQONC-QAOSGDJLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 as substrate in presence of [acetyl-3H]-acetyl-CoA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 551.28, ALogP 6.33, HBA 2, HBD 0, PSA 37.38, QED 0.36
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: BDQWSUFOTXTHGI-SFYZADRCSA-N
Target: Hypoxanthine-guanine-xanthine phosphoribosyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate FCR-3 / Gambia)
UniProt: P20035
Assay: Inhibition of Plasmodium falciparum HGXPRT by spectrophotometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.31, ALogP -1.6, HBA 8, HBD 5, PSA 187.66, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)c2cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)[nH]c21
InChIKey: QPXAPWFYSQHTAQ-NHPVSCMHSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.46, ALogP 4.4, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BENCTWHWLWHQNK-YSFOXDICSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1895.09
Compound (SMILES): CSC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: PZJGNXTXPXTUBI-LUKWVAJMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 512.63, ALogP 0.7, HBA 6, HBD 4, PSA 141.83, QED 0.37
Compound (SMILES): CC(C)C(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: LNWHURZZOXPMPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.56, ALogP 2.71, HBA 8, HBD 1, PSA 129.88, QED 0.63
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: ZSQVLBAJPVNTPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 21.23 nM (pChEMBL 7.670000076293945)
Descriptors: MW 519.65, ALogP 7.03, HBA 5, HBD 3, PSA 91.93, QED 0.18
Compound (SMILES): COc1cc(CC(=O)OC(C)(C)C)c(Cc2cc(OC)c(OC)cc2-c2ccccc2)cc1OC
InChIKey: UGEDIHZQKNVQGS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 478.59, ALogP 5.86, HBA 6, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-FSNNUDCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1014.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(N)c1
InChIKey: UMOJAPMFIWQZOE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 324.43, ALogP 2.58, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: MOCKMOFBWFOOIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.43, ALogP 5.59, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: SIKMFSCAHDNGSX-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 627.15, ALogP 5.4, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): CN1CCN(CC2Cc3cc(Cl)ccc3-n3c(nnc3[C@H]3CC[C@H](Oc4ccccn4)CC3)C2)CC1
InChIKey: OQRNLJQQBQUBGH-DVXFSSKHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.08, ALogP 4.38, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: AVZAKRMYVPBYAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 569.62, ALogP 3.59, HBA 10, HBD 2, PSA 131.04, QED 0.44