lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(Sc2c(C)[nH]c3ccc(Cl)cc23)c1
InChIKey: PACQUKJRUOFEFV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.84, ALogP 5.3, HBA 3, HBD 1, PSA 34.25, QED 0.7
Compound (SMILES): Cc1cc(Nc2ccc3ncccc3c2)nc(-c2ccccc2)n1
InChIKey: OHTBOWYUOVCMTB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIKey: BMYLNWKIHCJFRN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human N-terminal His-tagged KRAS (2 to 185 residues) expressed in baculovirus infected Sf9 insect cells using GTP as substrate measured after 2 hrs by GTPase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 4.48, HBA 8, HBD 1, PSA 104.45, QED 0.36
Compound (SMILES): NCCOCCOCCNC(=O)C(N)CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21
InChIKey: MCZKKPVDDNLILL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition C-terminal His-tagged KSP motor domain(1 to 369 residues) (unknown origin) expressed in bacteria assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by addition of ATP and measured after 15 mins by luciferase-derived luminiscence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 587.71, ALogP 4.26, HBA 6, HBD 3, PSA 99.6, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@](C)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: WNRMDDVUGJBHGZ-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 456.55, ALogP 2.16, HBA 10, HBD 2, PSA 131.62, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: DRIFSYJGABRYAX-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 576.69, ALogP 2.94, HBA 6, HBD 4, PSA 134.86, QED 0.22
Compound (SMILES): CC(C)Cc1ccc(C(C)C(N)=O)cc1
InChIKey: REUQKCDCQVNKLW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 205.3, ALogP 2.47, HBA 1, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CC(C)(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: MKMIDRIETCFLCH-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.41, ALogP 2.45, HBA 3, HBD 2, PSA 81.99, QED 0.85
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1(CCN(Cc2ccc(F)cc2F)CC1)NCC3
InChIKey: RYUHCYIZBGXNHZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): O=C(CCN1CCC(Cc2ccc(F)cc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: FCKWIPZIDTWEDY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.55, ALogP 3.52, HBA 4, HBD 1, PSA 47.02, QED 0.77
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: JRPPKNJHEDLDOU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 691.83, ALogP 4.82, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: VCPDGNYFXJYJFB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.72, ALogP 4.81, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(Cl)ccn1
InChIKey: UPVVKGJGCKBECE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.76, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(N4CCCCC4)ncc3C2)c(O)cc1O
InChIKey: OUYCZHBTOWXKFD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 396.49, ALogP 3.2, HBA 6, HBD 2, PSA 89.79, QED 0.83
Compound (SMILES): NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: NHKMVUTYRNAGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.33, ALogP 1.19, HBA 6, HBD 2, PSA 81.11, QED 0.71
Compound (SMILES): OC(c1ccncc1)(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
InChIKey: OQKLLSKMLNDJJN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human AZ-AHR stable HepG2 cells by Luciferase reporter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.4, ALogP 4.33, HBA 2, HBD 3, PSA 64.7, QED 0.46
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1ccc(F)cc1Cl
InChIKey: VIWCTPHOGOQOTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.87, ALogP 3.5, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2ncccc21
InChIKey: XBABMNGTOUFRFD-NHCUHLMSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 371.44, ALogP 3.44, HBA 3, HBD 1, PSA 76.29, QED 0.75
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCCCC1
InChIKey: VSOWRGWXUWFZJF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.38, ALogP 3.21, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(N)cc5)cc4)C3=O)c2)CC1
InChIKey: OTNGGQIJJYMTOW-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 572.73, ALogP 6.1, HBA 8, HBD 1, PSA 88.34, QED 0.17
Compound (SMILES): N#CCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: PTNGAXZNCFUKJN-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.35, ALogP 2.15, HBA 7, HBD 0, PSA 77.14, QED 0.62
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GBKQFYVKMQQNCN-HXUWFJFHSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.55, ALogP 2.84, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1cccc(CNC2CCCC2)c1
InChIKey: WQVBZUJMJLULDY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.52, ALogP 3.59, HBA 4, HBD 2, PSA 44.73, QED 0.67
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(C(=O)c4ccc(F)cc4F)CC3)cc2C1=O
InChIKey: CGLXSIVRMNIRPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.51, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS
InChIKey: GKYCDQSOZGHODB-IRXDYDNUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB elastase using aminobenzoyl-Ala-Gly-Leu-Ala-p-nitro-benzyl-amide as substrate b microtiter-based fluorimetric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.49, ALogP 0.56, HBA 5, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CN1C(=O)c2ccc(F)cc2CN2C[C@@H]1C1(CC1)C2
InChIKey: SLCNRVBWQQYYRT-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR incubated for 1 hr
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.31, ALogP 1.88, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCC(CO)NC(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12
InChIKey: UBYBXLWMSCLSKJ-JTDNENJMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.42, ALogP 3.07, HBA 6, HBD 4, PSA 103.58, QED 0.48
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccs6)nccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: QIWVHIATXUNZAG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.58, ALogP 6.03, HBA 6, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): CC(C)(C)c1nc(Cn2cnc3cc(Cl)ccc3c2=O)cs1
InChIKey: GQBVLRYBFBBGPI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.84, ALogP 3.85, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)C1(O)O
InChIKey: CKNXPOACSQXSGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): Clc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: KFAOWRCIGSQBSV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.75, ALogP 3.3, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)F)c(F)c1
InChIKey: OFRALZKGPHMGMU-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.31, ALogP 1.51, HBA 7, HBD 1, PSA 90.52, QED 0.7
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F
InChIKey: YNLWFHAFKLAMTI-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 465.86, ALogP 3.44, HBA 5, HBD 2, PSA 105.21, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(F)cc2)c2ccccn2)cc1
InChIKey: GZKCHFZVPZWTMY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.35, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1
InChIKey: LBGPXUXLKXFCMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.32, ALogP 4, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SAKHBAHNYBDPSD-NGBPWGJFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1225.52
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-KTUZKFFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cn2)CC1.Cl
InChIKey: RHSBVUKKFSONLG-LXCLTORNSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.64, ALogP 5.89, HBA 6, HBD 2, PSA 87.82, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CC(C)C)CSCCSC[C@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)NC1=O
InChIKey: IHZVODFJWVSDCH-PPZRHOIISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 5880.01
Compound (SMILES): O=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIKey: QQEBEFBUXJCRJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 595.47, ALogP 6.84, HBA 5, HBD 1, PSA 75.19, QED 0.25
Compound (SMILES): CC(C)CCOc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: UXZKFTXWMRCJQW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 485.63, ALogP 3.48, HBA 6, HBD 3, PSA 111.99, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: KXEXKOOAUOZLCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.86, ALogP 4.64, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): C#Cc1nc(Nc2cccc(CS(N)(=O)=O)c2)nc2[nH]cnc12
InChIKey: BWBNBEKPLPWSNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.36, ALogP 0.87, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(Cl)cn2)cn1
InChIKey: BSNBUKMEBPSBIJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 345.79, ALogP 1.54, HBA 8, HBD 3, PSA 107.78, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: FXBTWOVLKURNIB-VGXZEHLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 980.19, ALogP -2.73, HBA 12, HBD 16, PSA 416.84, QED 0.02
Compound (SMILES): N#Cc1ccc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c12
InChIKey: PNDIOVMQKNYNEH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.72, ALogP 4.27, HBA 3, HBD 3, PSA 88.91, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YZNPYPIDENRTAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.54, ALogP 5.82, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNC2CC(C(=O)O)C2)c2ccccc12
InChIKey: VTJKMNQZPZGKGE-ZHRYYDEUSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 423.6, ALogP 6.08, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: MCWWJFQLPLMAQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.67, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(C)C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YFBRJVUJJZPTCH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.61, ALogP 6.78, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CC1CC1
InChIKey: PYWUYHHCBKOELN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 534.7, ALogP 6.39, HBA 5, HBD 2, PSA 58.53, QED 0.28
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1
InChIKey: AWAWUILLUYUZGG-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.5, ALogP 3.82, HBA 5, HBD 0, PSA 80.75, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: UPZORZIWTWTMCP-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.03, ALogP 5.8, HBA 6, HBD 3, PSA 95.17, QED 0.27
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CC(O)CCC6=O)ccc54)ncn3)CC2)n1
InChIKey: JVRQOJKMDJYYKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2cc(C)cc(C)c2)c1
InChIKey: UULGQLZCNJQSHT-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.61, ALogP 7.12, HBA 5, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(Cl)cccc21
InChIKey: AJMMYYDZLOWPKM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.19, ALogP 4.85, HBA 3, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Nc2ccc3[nH]c(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)s1
InChIKey: FPMDYLUYZOZLPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.55, ALogP 5.38, HBA 6, HBD 5, PSA 135.79, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-PSWJWLENSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): CC(C)C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: USUDJQBCXATQJP-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in rat GH3 cell membranes by Cheng-Prusoff analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.62, ALogP 0.26, HBA 8, HBD 6, PSA 197.15, QED 0.17
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIKey: DOQLEPXLTLHFPU-IBGZPJMESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 586.01, ALogP 4.92, HBA 4, HBD 2, PSA 102.16, QED 0.35
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NC3(c4cccc(Cl)c4)CC3)oc12
InChIKey: BZYQZFUXKVWKQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.94, ALogP 4.43, HBA 6, HBD 2, PSA 87.83, QED 0.59
Compound (SMILES): CNC(=O)NC(c1cc(OC)c(OC)c(OC)c1)c1cc2c(cc1O)OCO2
InChIKey: ZVVSTMYYSLPECQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 390.39, ALogP 2.17, HBA 7, HBD 3, PSA 107.51, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
InChIKey: WJJWXIAGVLHRRT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.57, ALogP 6.51, HBA 7, HBD 1, PSA 103.13, QED 0.29
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1N1CCCC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YCQBDGNPPUADRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HAZNCQBWQOMJMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1014.6
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)NC3CCCCC3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: LZNNVIVDLGFSQD-KKSFZXQISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.5, ALogP 4.64, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccccc2c1=O
InChIKey: RFBQNFSEIPHGIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)CSCC(=O)N1
InChIKey: IHPUKHTYPDWLAT-IHKCAAGVSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2920.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(F)c3)cc2)[C@H]1NC(C)=O
InChIKey: IZCNUBSQHZAYCX-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.6, ALogP 4.36, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIKey: GAVVLAKOWICJTP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.58, ALogP 3.32, HBA 7, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): COc1ccc(CN(C)CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIKey: DKYGDXKIIQHHLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 55020 nM (pChEMBL 4.260000228881836)
Descriptors: MW 461.56, ALogP 5.73, HBA 6, HBD 1, PSA 72.14, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: DYBCAGLSOSPGGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(OC(C)C)c2)c(C)c1
InChIKey: HWSOYWKBOTYFOA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.67, ALogP 5.24, HBA 5, HBD 1, PSA 87.15, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: AHXQJQLAGMCZNU-BCBPCKDJSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 4264.97
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZPLSVZYVWADIRE-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 510.06, ALogP 7.25, HBA 4, HBD 0, PSA 36.44, QED 0.26
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(F)c(Cl)c1
InChIKey: GKTWOMJBPXLGCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.84, ALogP 4.14, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: LNPHBVQGWNJWPB-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.5, ALogP 2.13, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(O[C@H](C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: GVXIAYYNBTZRRS-WIWHYGFKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 494.63, ALogP 4.78, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/c2ccccc2/C=N/O)cc1
InChIKey: AJKHRDQAOMLQGN-SXSSDGSKSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.3, ALogP 3.97, HBA 2, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): CCNC(=O)c1cccc(-c2ccc(OCC)cc2)c1
InChIKey: FHONIOFSYPNTPJ-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.34, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)c1c[nH]c2ccccc12
InChIKey: JAZLABRERZIUDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer 344 rat eye lens ALR2 using D,L-glyceraldehyde as substrate measured up to 4 mins at 30 degC using NaHCO3/DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 273.31, ALogP 2.71, HBA 3, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc12)c1ccccc1F
InChIKey: YAKFYPWRWQOXRK-QGZVFWFLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 521, ALogP 4.86, HBA 7, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): COc1ccc(CCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: WEXJXWKVDSSFDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.45, ALogP 3.88, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: YNHCYBQECNBQLO-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 stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 465.93, ALogP 4.05, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Fc1ccc(CNc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1F
InChIKey: NYRKGXAEURPTHL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.53, ALogP 7.42, HBA 4, HBD 1, PSA 37.81, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: ZPZTZOURCDUBLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 526.63, ALogP 3.73, HBA 7, HBD 5, PSA 145.68, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: CNLMPLRMBJLPIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): COc1ccc(N(C(=O)C(F)(Cl)C(F)(F)F)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: ZNUMBVNARYYJER-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 563.4, ALogP 6.31, HBA 4, HBD 1, PSA 58.64, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FPAJEPLZUWCXEI-AXSFQXJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 503.6, ALogP 2.97, HBA 6, HBD 4, PSA 107.05, QED 0.41
Compound (SMILES): CC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: VYBGDSVTOAAYSN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.46, ALogP 4.41, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C#Cc1ccccc1
InChIKey: GJLBYMNQUQVCEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.43, ALogP 2.85, HBA 5, HBD 2, PSA 68.76, QED 0.7
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: WYGXIMSCFFBZOF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46