lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIKey: AKRKPYLJMKNEOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.57, ALogP 5.29, HBA 6, HBD 2, PSA 110.28, QED 0.29
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) by by BROMOscan method
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): O=C(O)CCc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: HTIDXJZACIITNE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.1, ALogP 6.64, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: IWOHARJCMKFVBW-LTGZKZEYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 500.68, ALogP 6.82, HBA 5, HBD 1, PSA 53.01, QED 0.14
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: ULLQYJJZNPEMPB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human A427 cells assessed as reduction in CDC2 phosphorylation at Tyr15 residue incubated for 24 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.6, ALogP 4.24, HBA 9, HBD 2, PSA 113.45, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: JIHCJWRDPIDHTK-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 354.49, ALogP 4.04, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: QWLSZCGELBETJN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 537.59, ALogP 3.28, HBA 10, HBD 1, PSA 129.72, QED 0.34
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(F)cc3)c(O)cc2oc1=O
InChIKey: NWKGUHAIQYHIIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.24, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: CREAVHWWSWYHAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK293 cells assessed as increase in peak current amplitude measured after 6 to 10 mins at -80 mV holding potential by automated whole cell patch clamp analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.4, ALogP 4.41, HBA 2, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)Nc1cccc(-c2csc(N)n2)c1
InChIKey: LMIAIPKXPWLPGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.49, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RZGFJNCYMGRZKS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: hTACE assay: The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat#930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat#781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 μL, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.33, ALogP 3.47, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): COc1cc(-c2cc3[nH]c4ccc(C5CCNCC5)cc4c3cc2C)cn2ncnc12
InChIKey: KKRVJXOMJJHHNB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 in HEK-Blue hTLR9 cells assessed as reduction in ODN2006-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.51, ALogP 4.81, HBA 5, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)n3C)c1S2
InChIKey: RMKVYOXYSCXKMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.53, ALogP 3.95, HBA 6, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(C)c23)n[nH]1
InChIKey: OIGVSAJDMMXHNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R (959 to end residues) using KKKSPGEYVNIEF as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 5.23, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: MAKSDGMHXUTUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3cccc(S(N)(=O)=O)c3)cnn12
InChIKey: NDJJDRYBTPHLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 390.38, ALogP 1.03, HBA 7, HBD 4, PSA 168.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: KSDDLLPFULFNQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.27, ALogP 2.31, HBA 5, HBD 4, PSA 143.53, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: UXZHKRXZCXSKGC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 546.45, ALogP 7.85, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIKey: KDUPOZXXJNAMJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.57, ALogP 5.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: AJMFKZZQEDNOJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12
InChIKey: HUXIUBXCPRIWRC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 395.43, ALogP 3.99, HBA 4, HBD 3, PSA 87.24, QED 0.59
Compound (SMILES): Cc1cc2c(C3CCCCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: ZOAYFESEDXLBJX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.57, ALogP 3.5, HBA 5, HBD 3, PSA 87.04, QED 0.69
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](Oc3ccnc4ccccc34)C[C@@H]21
InChIKey: UAXPPQPDGOMVPD-DLUQMEGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.94, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UYSRQULNVDMVNE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 714.73, ALogP 5.35, HBA 12, HBD 0, PSA 152.29, QED 0.08
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ORJVECFOFDNLOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.5, ALogP 4.09, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: IXABEHPMEDDCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.94, ALogP 1.74, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: KHOIPUORMKAOKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.62, ALogP 4.38, HBA 9, HBD 1, PSA 128.42, QED 0.33
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: MXQVEDVUWHACDP-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FCLAPPVIQDLYBA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 604.69, ALogP 4.54, HBA 10, HBD 2, PSA 149.71, QED 0.25
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCCC(=O)NO)(C3)C2
InChIKey: BLGDOJXSHOVDCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.56, ALogP 4.48, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KZIIFGMGKICFJK-FZPFXXBJSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 646.73, ALogP 5.5, HBA 5, HBD 5, PSA 163.61, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
InChIKey: KOQVSAGLGZWLGS-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin)
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 544.64, ALogP 4.25, HBA 9, HBD 2, PSA 120.75, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-URNDRGBWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): COc1cc(C#N)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SJFBLVUEGQWIIO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.94, ALogP 4.24, HBA 7, HBD 0, PSA 97.87, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: KNMOJBOUNVLNMG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 478.58, ALogP 5.46, HBA 7, HBD 2, PSA 98.72, QED 0.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using Luciferin-ME as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-ADCLIZGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: JHQNMEFOMQRGGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.48, ALogP 0.94, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: GMTZLHADUFDDDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12
InChIKey: UGIRPCIVVCEJFA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bc1-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.56, ALogP 8.92, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CNC1CC12CCc1ccccc12
InChIKey: UNXZAGITEDCKMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.28, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2C)cn1
InChIKey: FBIACWHNDCCCAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.61, ALogP 5.72, HBA 8, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1
InChIKey: QHSNOGOBQIARBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.64, ALogP 4.03, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: TVXPSZIXLUPJLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 535.53, ALogP 5.26, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: BXNQLYZTLIIXAP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.52, ALogP 4.35, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(C1CN(Cc2ccccc2)c2ccccc2O1)N1CCCCC1
InChIKey: RTCSRZIXJCIUQK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 336.44, ALogP 3.47, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: MDLOPRPXCUEGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 413.54, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KNMXBMAPPRIYDH-LQHAUIMGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: DZNFOERODIESGK-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 504.6, ALogP 6.46, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QVCHABKSWSKVFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 559.05, ALogP 5.04, HBA 8, HBD 1, PSA 110.2, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCCc3ccccc3)ncc2Cl)c1
InChIKey: BDJBQDWXWDLZTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.84, ALogP 5.94, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RGDBLDTYOILBDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 654.69, ALogP 5.88, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIKey: SHQTYLJBMZVELU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.61, ALogP 4.54, HBA 6, HBD 2, PSA 82.29, QED 0.54
Compound (SMILES): N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: GLPWOIBPISJWCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: VGLPFRXIRIXZEU-MFOYZWKCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.22, ALogP 1.77, HBA 6, HBD 1, PSA 76.99, QED 0.39
Compound (SMILES): COc1cc2c(NCC3CCN(C4CCC(C(=O)NO)CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: GWLDWJBHEXGGHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 619.81, ALogP 5.86, HBA 9, HBD 3, PSA 112.33, QED 0.13
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: APNHXXBCWCZVTA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCCCC2
InChIKey: WPEQYKJGCJNYKO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.19, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2cccnc2)N1
InChIKey: RWGLLJXXSHYVOK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 427.89, ALogP 1.9, HBA 5, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galactin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-LJQANCHMSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)cs1
InChIKey: XXPJQSSWRLLVEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)(C3)C2
InChIKey: AYRVIZARUCAIDJ-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: QYEHCYDRHZCGMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 588.47, ALogP 5.44, HBA 8, HBD 3, PSA 145.53, QED 0.23
Compound (SMILES): OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIKey: KGZSJRMZCOFGIJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.08
Compound (SMILES): CN1C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: MYWJUCBOFWVIHA-SZNGFNMTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT expressed in HEK293 cells assessed as reduction in 1-methyl-nicotinamide formation measured after 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1248.51
Compound (SMILES): NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVPBWCQTSHHMQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.68, ALogP 1.46, HBA 7, HBD 3, PSA 114.25, QED 0.47
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of wild-type human partial length BIKE (S34 to N329 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO
InChIKey: LOPNSVKBMZZEHH-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 20 mins by fluorimetric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.79, ALogP 4.01, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MRNFJGKBVOEKRP-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.51, ALogP 6.76, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: SMMDVRPOQHVKBQ-MFNYXIFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 593.91, ALogP 5.04, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4cccc(F)c4)n3)cc12
InChIKey: VKXBNFWRQLNUFV-IBGZPJMESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccc(C)o5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NXBVBKOWYLKALW-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.52, ALogP 3.85, HBA 10, HBD 3, PSA 133.48, QED 0.32
Compound (SMILES): CC(C)c1ccc2ncc(C#N)c(N3CCCN(c4nnc(C(F)(F)F)s4)CC3)c2c1
InChIKey: LQNAYPDQZDOUEJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.5, ALogP 4.82, HBA 7, HBD 0, PSA 68.94, QED 0.57
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WIOLNEFDVVHGCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: CAFYZPNPOKGCIR-UGHVFFQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 3.97, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): N#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: QLSATRPSVBYFAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 290.33, ALogP 3.01, HBA 5, HBD 1, PSA 75.22, QED 0.59
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTDSEVJEIZGUJT-XSFVSMFZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.89, ALogP 4.65, HBA 5, HBD 2, PSA 100.54, QED 0.41
Compound (SMILES): O=C(CCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LODYPUWBHZWAKK-LOXSAPSNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 794.95, ALogP 4.25, HBA 8, HBD 2, PSA 123.76, QED 0.42
Compound (SMILES): CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21
InChIKey: PNAZPTARVAORJD-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Displacement of Halo-tagged histone H4 from NanoLuc-tagged BPTF (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.5, ALogP 2.93, HBA 6, HBD 1, PSA 83.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIKey: PLKAYJXTWGNTQS-DEDYPNTBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.54, ALogP 3.19, HBA 7, HBD 1, PSA 120.52, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: RTVAJYMKSUWXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK293 cells assessed as increase in peak current amplitude measured after 6 to 10 mins at -80 mV holding potential by automated whole cell patch clamp analysis
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.49, ALogP 2.77, HBA 4, HBD 1, PSA 57.58, QED 0.7
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1)S3
InChIKey: UVOQKRFCRCAEQR-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.44, ALogP 3.75, HBA 6, HBD 0, PSA 56.89, QED 0.54
Compound (SMILES): CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
InChIKey: PMHCSLRDQVEIIJ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of BPTF in human HEK293 cells by NanoBRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.64, ALogP 2.31, HBA 8, HBD 2, PSA 102.81, QED 0.58
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1
InChIKey: JGMWMHBTXUDMOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using ATC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.59