lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: IRSAAMPSUYITFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.92, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIKey: KNYWAKZMVVONRX-FXSWLTOZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 562.67, ALogP 1.85, HBA 8, HBD 3, PSA 152.67, QED 0.34
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCC4)C(C)C)n(C)n3)n2)c1
InChIKey: VXYTXSCFJZRDPK-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.59, ALogP 3.7, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@@H]1CN2CCC1CC2
InChIKey: WEHMQBKOLANBES-HIERITDVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 745.88, ALogP 5.17, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1C2=O
InChIKey: IIMDWQCMQWNPQK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.51, ALogP 3.21, HBA 7, HBD 1, PSA 92.51, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIKey: HMEFJRVWJHWURF-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 531.01, ALogP 4.83, HBA 4, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: MNBUBHGUVJSOMK-WNLZFICCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in CHO-K1 cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 539.67, ALogP 4.29, HBA 6, HBD 3, PSA 137.75, QED 0.45
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: XFCDIVOWAPYSPP-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 338.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.45, ALogP 2.19, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): COCc1noc(-c2cccc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)n1
InChIKey: FFJFZYIJFCFWFF-VWLOTQADSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.54, ALogP 4.19, HBA 6, HBD 1, PSA 71.62, QED 0.62
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-QTZMEVOHSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin) by membrane vesicle assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 682.65, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.322 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3979.4
Compound (SMILES): COC(=O)C(C)(C)c1cnnn1CCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: OQWCKCPFYQNIDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.05, ALogP 4.47, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccc(Cl)cc2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UUTNTVWEUKKZDA-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): C/C(=N\Nc1ccc(C#N)cc1)c1cc2ccccc2c(=O)o1
InChIKey: UQQQVVJEAUTWML-UDWIEESQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX incubated for 15 to 180 mins by stopped-flow instrument based assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.32, ALogP 3.5, HBA 5, HBD 1, PSA 78.39, QED 0.59
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccs3)cc2/C1=C/c1cnc[nH]1
InChIKey: SEDDZFYZJRPQBK-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of recombinant human TLK2 (388 to end residues) using myelin basic protein as substrate incubated for 2 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.38, ALogP 3.22, HBA 4, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): COc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: QZDUZXLTPRDOIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C)c67)CC5)c4)c3)n1[B-]2(F)F
InChIKey: WYNFMDANOGBHJS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 756.67
Compound (SMILES): Cc1nn(C)c2c(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)ccc(-c3ccc(O[C@@H](C)C(F)(F)F)nc3)c12
InChIKey: SXDJRSCZZDSDTN-PWIZWCRZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 590.55, ALogP 5.44, HBA 8, HBD 0, PSA 95.26, QED 0.23
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)CCC(=O)O)CC1
InChIKey: XXIOBZYOOQRDDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.58, ALogP 4.49, HBA 4, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC1(CC)CC(NC(=O)Nc2cccc3c(C)nccc23)c2cc(F)ccc2O1
InChIKey: RHDZPWGOHOWROD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of NADA-induced increase in intracellular Ca2+ level incubated for 2 mins by scintillation counter analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CC(C)c1nocc1C(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: SNVZJBVBYFWMOY-UBUDTRSQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 879.91, ALogP 3.63, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): COc1ccc(C2=[N+]3C(=Cc4c(C)c(CCC(=O)NCCCC[C@H](NC(=O)[C@@H]5C[C@@H](NC(=O)c6c[nH]nn6)CN5C(=O)c5cnoc5C5CC5)C(=O)O)c(C)n4[B-]3(F)F)C=C2)cc1
InChIKey: MKKXXHJPCNGEKT-SOGDBTKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 868.71
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(CC)ncnc32)C1
InChIKey: DSLHSRLJKCYESG-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.63, ALogP 5.39, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NEONUEYLWRESRU-QLKFWGTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 1823 nM (pChEMBL 5.739999771118164)
Descriptors: MW 874.08, ALogP 9.07, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOOWKXDYPKYTBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.47, ALogP 7.03, HBA 3, HBD 2, PSA 46.28, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Br)n(C)c1=O
InChIKey: BINIKEVNRZYPMZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: IMYMNIYFOVENLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 422.54, ALogP 2.98, HBA 8, HBD 4, PSA 108.27, QED 0.46
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1
InChIKey: CWGFQVMBODQAPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate assessed as dissociation constant by dixon plot analysis
Measurement: Kd = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.48, ALogP 3.63, HBA 7, HBD 1, PSA 95.34, QED 0.47
Compound (SMILES): CC1=CC(=O)N(Nc2ccc3cccc(Cl)c3n2)C1=O
InChIKey: WPNRRIPWGUSZKB-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.71, ALogP 2.53, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)COc2ccccc21
InChIKey: GYPQZJJPJILJQP-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.45, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): O=C(NC1CCCC1)c1cccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)c1
InChIKey: RLLAJTFWKAYWBI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 262.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.53, ALogP 5.06, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): O=C(OCC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MKICINZEIMZFJT-KCJGJZAOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FIEZLQYDBKYFJU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro by biolayer interferometry analysis
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 513.59, ALogP 7.37, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)c2)C[C@H](C)O1
InChIKey: ULSJZQXCCYTHQT-GASCZTMLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 478.55, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2c(F)cccc12
InChIKey: IRVRZQWDJPDYMC-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to biotinylated SARS-CoV-2 3CLpro assessed as steady state dissociation constant incubated for 100 sec by biolayer interferometry analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 616.44, ALogP 3.96, HBA 7, HBD 3, PSA 146.67, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sccc2c1
InChIKey: DRZPEVNLENIMIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (224 to 528 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 264.19, ALogP 3.13, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)s1
InChIKey: XGWSCBXZMXUGRN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 385.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1)C1CC1
InChIKey: ZXKALWYYLPSYSO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 327.78, ALogP 2.88, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C5CC5)c34)CC2)c1
InChIKey: RNWWENPLWXLLTK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: NJSYNJYPNXUOFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.68, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)nn1C
InChIKey: HTNKABUBXROBET-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.49, ALogP 2.32, HBA 8, HBD 2, PSA 111.76, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)[C@H](C)CN1Cc1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: MOKWHBPJDBETKL-FGZHOGPDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.6, ALogP 5.93, HBA 6, HBD 1, PSA 79.04, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: VPTDKGALTAWWPE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.54, ALogP 3.33, HBA 6, HBD 4, PSA 95.15, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: LEDFLTJMBKAKDH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 175.9 nM (pChEMBL 6.75)
Descriptors: MW 481.63, ALogP 3.79, HBA 7, HBD 2, PSA 122.79, QED 0.39
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: BCEHCNGIJHAHTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.39, ALogP 2.49, HBA 5, HBD 2, PSA 99.24, QED 0.75
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(Br)cc1
InChIKey: RQARFHATCQXCON-DNTJNYDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.14, ALogP 3.98, HBA 5, HBD 1, PSA 98.82, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCNCC2)c(C)c1
InChIKey: ZQAZYGCYEPPLLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 2, PSA 73.11, QED 0.71
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCN3CCCC3)cc1C2=O
InChIKey: GGNNSGLYXNVUAS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.41, ALogP 1.65, HBA 7, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): CC(C)Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: WBVSLOZIPBGMGD-DEOSSOPVSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 547.1, ALogP 4.92, HBA 4, HBD 5, PSA 122.76, QED 0.07
Compound (SMILES): Nc1ccnc2cc(C(=O)Nc3cccnc3)[nH]c12
InChIKey: KLLZJBILIOZTFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 phosphatase-only domain (unknown origin) catalytic activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.79, HBA 4, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CCO)c1=O
InChIKey: BLVAYRZTSBQWEF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.97, ALogP 2.73, HBA 8, HBD 3, PSA 109.87, QED 0.31
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UPIJAERGGACDCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.59, ALogP 4.79, HBA 9, HBD 2, PSA 124.74, QED 0.33
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(Br)c1
InChIKey: GCUMNDWPHKJKFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 51360 nM (pChEMBL 4.289999961853027)
Descriptors: MW 481.37, ALogP 5.89, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): O=c1cc(-c2cn(CCC3CCCCC3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: YEDXASJFPSXILK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.48, ALogP 5.8, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=C(OC[C@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MMYALSIAPXGPPF-UASZRJAKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5)noc3C3CC3)C4)sc2c1
InChIKey: UYYOHYRYRQEARI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551.62, ALogP 6.72, HBA 7, HBD 1, PSA 88.69, QED 0.26
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccn2)n1
InChIKey: WBNVCPMCKPUPOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using STK-substrate biotin as substrate by TR-FRET assay
Measurement: EC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.43, ALogP 3.12, HBA 6, HBD 2, PSA 80.55, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(C)cc4)CC3)c2cc1OC
InChIKey: GROGMIJFMHAXKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.28, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: NNLCAUURXYKVEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.83, ALogP 5.48, HBA 6, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIKey: PLCMKIXLKJMLJX-NTEUORMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5415 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.42, ALogP 2.36, HBA 5, HBD 2, PSA 101.62, QED 0.8
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: UJPAMHNIWGNIRH-NXWNEQKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.74, ALogP 0.42, HBA 8, HBD 6, PSA 191.16, QED 0.17
Compound (SMILES): N#Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: FMOPXBFESXXIBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): Oc1noc2cccc(Nc3ccc(-c4ccccc4)cc3)c12
InChIKey: AEEKBXQNMKYXLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Binding affinity to recombinant human AKR1C3 in presence of NADP+ by MST assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.33, ALogP 4.94, HBA 4, HBD 2, PSA 58.29, QED 0.56
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: TYKIRTIGTHHZSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HDFXCPBORXQULA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.38, ALogP 2.51, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4F)c3c2)COc2ccccc21
InChIKey: ODCWSBQZIQIXQK-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIKey: ODNYPSLFSFQMIZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)C[C@@H]1C[C@H]1c1cccnc1)C2
InChIKey: SOGVCVSJEZBXGU-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.13, HBA 3, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
InChIKey: DHVBKGLSGZVRJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.29, ALogP 4.44, HBA 6, HBD 2, PSA 84.23, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1
InChIKey: NAHNBJVIEWPVPP-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.61, ALogP 4.09, HBA 7, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: GYLGPTHQOWJVDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.49, ALogP 4.05, HBA 7, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): NCC(=O)NCCCCCCn1cnc(-c2ccccc2)c1
InChIKey: JANXIWDTRMGFSS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1OCC(C)(C)C#N
InChIKey: GXGNPULBKHMWLA-NQERJWCQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.93, ALogP 5.17, HBA 4, HBD 2, PSA 99.42, QED 0.54
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MRLKJCULDRDIBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 103.58 nM (pChEMBL 6.989999771118164)
Descriptors: MW 300.16, ALogP 3.64, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(N5CCOCC5)ccc4=O)ccnc3c2)CC1
InChIKey: UWHPKMURHNFAOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 716.77, ALogP 3.64, HBA 11, HBD 1, PSA 138.78, QED 0.24
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIKey: ZOEILZXFYPPMTR-SSEXGKCCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Cell-Free Axl Kinase Inhibitory Activity: A kinase dilution solution containing 170 ng/ml AXL (the 464th to 885th amino acids of the intracellular domain of human AXL expressed as a fusion protein with glutathione transferase in a baculovirus expression system and purified by glutathione Sepharose chromatography; Carna Biosciences, Inc., catalog No. 08-107) was prepared using a kinase reaction buffer solution (100 mM HEPES (pH 7.4), 0.003% Brij-35, 0.004% Tween-20, 1 mM DTT, and 10 mM MgCl2) and added at 19 μl/well to a 384-well plate.Next, each test compound was diluted with DMSO, and this dilution solution was added at 1 μl/well to the plate.After preincubation at room temperature for 30 minutes, a solution containing a substrate peptide (FL-Peptide 30 (5FAM-KKKKEEIYFFF-CONH2), Caliper Life Sciences, catalog No. 760430) and ATP at 1.5 μM and 10 μM, respectively, was prepared and added at 5 μl/well to the plate to start kinase reaction. The plate was incubated at 28° C. for 1.5 hours, and the reaction was terminated by the addition of a termination buffer solution (100 mM HEPES (pH 7.4), 0.015% Brij-35, 40 mM EDTA, and 0.1% Coating Reagent 3) at 40 μl/well.The substrate peptide and the phosphorylated peptide in the reaction mixture were separated and quantified using EZ Reader II (Caliper Life Sciences).The kinase reaction was evaluated on the basis of a product ratio (P/(P+S)) calculated from the peak height (S) of the substrate peptide and the peak height (P) of the phosphorylated peptide.The rate of inhibition (Inhibition) was determined according to the following expression (automatically calculated using the software of the EZ Reader II system).
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 735.81, ALogP 6.15, HBA 11, HBD 2, PSA 149.05, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)cc1)N1CCNCC1
InChIKey: GQAOHVZJKCGBQW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 454.51, ALogP 3.57, HBA 6, HBD 1, PSA 74.25, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: LIXOSUQGEBHZSS-DTQAZKPQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 479.63, ALogP 3.51, HBA 5, HBD 4, PSA 112.22, QED 0.17
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: VCFBPXNYIFIBAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.38, ALogP 3.61, HBA 4, HBD 2, PSA 63.5, QED 0.57
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1SC
InChIKey: KSOBAYIJUDILOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 267.39, ALogP 2.89, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIKey: SPDLQTAUFKKTCR-PMOLBWCYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 4584 nM (pChEMBL 5.340000152587891)
Descriptors: MW 572.04, ALogP 6.15, HBA 8, HBD 0, PSA 90.96, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GLEGMISPFJWWOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of GST-tagged human PARP2 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 544.43, ALogP 4.79, HBA 6, HBD 2, PSA 124.37, QED 0.34
Compound (SMILES): CC[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: YTSPRULTNAGHAM-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.52, ALogP 4.18, HBA 4, HBD 1, PSA 38.82, QED 0.59
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(Cl)ccn2)n1)c1nccs1
InChIKey: DUUFBDGFXFDMPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.97, ALogP 3.72, HBA 10, HBD 2, PSA 104.88, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)C2=NN(C(C)=O)C(c3cc(=O)oc4ccc(OCCC(C)C)cc34)S2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BCZQZBBZZFKYMZ-SBGCJBKISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 747.78, ALogP 3.01, HBA 16, HBD 0, PSA 206.85, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: MPCAAZCEISPSCG-MIBVCCNYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1200.37
Compound (SMILES): COCCNc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: UEQRKTBOWZDRKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 34.17 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.52, ALogP 1.99, HBA 10, HBD 2, PSA 101.22, QED 0.46
Compound (SMILES): CN1CCN(CCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCCc2ccccc2)CC1
InChIKey: MTCKXYLRNGLTRY-LJAQVGFWSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF2 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 3.84, HBA 4, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): COC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: CRGITYHDGWWFEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.76, ALogP 3.33, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: HNLYYRXDVNFLQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.64, ALogP 5.23, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: CUQPRCWWJPLANH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 725.86, ALogP 4.43, HBA 8, HBD 3, PSA 129.31, QED 0.22