lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccc(O)c2C(=O)C1(O)O
InChIKey: WADCFSVAUBQADP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 194.14, ALogP -0.55, HBA 5, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: SHXSRFAYYZWXFS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.66, ALogP 5.01, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: OLEJXXJMESMRQJ-BAHAWPTLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 485.5, ALogP 2.59, HBA 8, HBD 4, PSA 118.11, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc3[nH]c(N)nc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QUWWGVAFYRLTLW-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccnc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: VJRCWRYAORRNAN-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.54, ALogP 5.02, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIKey: SPPBZAVMUBBENC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 425.49, ALogP 4.59, HBA 5, HBD 0, PSA 67.81, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: YDTAQIMOGCCTEA-MWCICDNOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 845.06, ALogP -0.49, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: CCOPBVQTBWBCIK-DYEJEPNJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.5, ALogP 3.1, HBA 7, HBD 3, PSA 97.88, QED 0.35
Compound (SMILES): CN(CC[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: SVOHZRILCGNYEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.61, ALogP 5.18, HBA 3, HBD 0, PSA 46.61, QED 0.39
Compound (SMILES): c1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: AQUGDAJVVDHBAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.24, ALogP 2.27, HBA 6, HBD 1, PSA 76.73, QED 0.76
Compound (SMILES): C=C(C)COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: OGHDGEGNAGESEA-STEACBGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.33, ALogP 3.45, HBA 3, HBD 1, PSA 48.39, QED 0.83
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCCC(c2ccnc3ncnn23)C1
InChIKey: AQNSWPDLHVQTBY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.51, ALogP 3.47, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: WQLTXMPNLBVXFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): Fc1ccccc1-c1nccc2[nH]c(-c3n[nH]c4cnc(-c5cn[nH]c5)cc34)cc12
InChIKey: FKZIPAJKBCDTDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.4, ALogP 4.7, HBA 4, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cnc(Cl)c(Cl)c1
InChIKey: NMAWHURGQUSRJY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 345.14, ALogP 2.74, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccc(Cl)cc4)cc3)ccc2c1.[Cl-]
InChIKey: GAIBVOYCWRENOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.89, ALogP 5.09, HBA 2, HBD 1, PSA 42.21, QED 0.47
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccc2cccnc12
InChIKey: FMALHFGGWXYUHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 4.02, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1Cc1csc(-c2ccco2)n1
InChIKey: HXAFEBHSOFJVNI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 343.8, ALogP 3.81, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C#N)c2)nc(-c2ccccc2)n1
InChIKey: IJFNBSAYLVYVEV-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 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.35, ALogP 3.94, HBA 5, HBD 1, PSA 85.39, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: LHOJYKIPUQUFQR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZBKQXBZXZYIRIU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.24, ALogP 4.75, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: HFGYQULTQNUWDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.47, ALogP 2.12, HBA 8, HBD 2, PSA 137.41, QED 0.55
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: PKMKFRACKIHNRN-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(DE3) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate addition by fluorescence method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.44, ALogP 2.97, HBA 10, HBD 2, PSA 197.71, QED 0.27
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: HULMMJVTYCFFQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.53, ALogP 5.22, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)cc3n(C(C)C)c2=O)nc1
InChIKey: FSPSTBVKYLLGIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.63, ALogP 3.52, HBA 11, HBD 1, PSA 141.85, QED 0.34
Compound (SMILES): COc1ccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)cc1
InChIKey: PZBQYLDGVSQMGL-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): OCCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: CXELNJALEVTKCV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 3.6, HBA 6, HBD 2, PSA 76.11, QED 0.68
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ncccc12
InChIKey: ZYNMJVLQDGCUHD-CPJSRVTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 547.66, ALogP 2.71, HBA 6, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): O=c1cc(OCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: ZLNRHUZFSNSAQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): NC(=O)/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: DIQUOMVFFCHZDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 231.61, ALogP 1.16, HBA 3, HBD 3, PSA 87.71, QED 0.29
Compound (SMILES): CCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: CIFTVUDJNAGXBF-HKUYNNGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.52, ALogP 2.66, HBA 7, HBD 2, PSA 113.25, QED 0.52
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nc1
InChIKey: LRJFNGFHZBLVPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.5, ALogP 5.72, HBA 5, HBD 1, PSA 69.68, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIKey: LNOOFRRAHAPHGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.24, ALogP 4.27, HBA 2, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC2(CC2)C1=O
InChIKey: ZUGPOQBHNCDHMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 314.43, ALogP 2.08, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: INCGEZFRJSPDKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 4.48, HBA 6, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): NC(=O)C(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(=O)C(CNC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)NC(=O)Cc1ccc(CNC(=O)[C@H](C2CC2)n2cc(CC3CCCCC3)nn2)cc1
InChIKey: XRLUUGWDTWODMU-YLSRUOGQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1128.44
Compound (SMILES): CC1CN(c2ccc(F)cn2)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: OZCWGOJJFQHFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.48, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): CN(C)C1CN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1
InChIKey: PBQDCTDKWDPUGH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.54, ALogP 3.09, HBA 8, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): CCCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: KCQRMZVWKDOQFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 610.71, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-KBPBESRZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in sf9 cells using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: GXDIAEDXUVLLKT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.51, ALogP 2.01, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): COc1cccc(CNC2CCN(c3ccccc3-c3cncc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: FTMOJXFKRUIWGC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.71, ALogP 4.73, HBA 6, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccc(OC)cc1
InChIKey: MCJOXAQICUCRGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 191.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.6, ALogP 2.73, HBA 9, HBD 1, PSA 127.95, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)n[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: IVIFGIBRQXOEEX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 577.76, ALogP 5.89, HBA 9, HBD 4, PSA 133.92, QED 0.19
Compound (SMILES): Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
InChIKey: SUPJVKWVZUUSFT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse Splenocyte assessed as reduction in IFN-alpha level measured after 20 hrs by Spectramax M5 method
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 391.52, ALogP 4.08, HBA 6, HBD 1, PSA 78.85, QED 0.72
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(OC(F)(F)F)c3)ccc(F)c2[nH]1
InChIKey: IPQTYRWVLVEUOG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.25, ALogP 4.79, HBA 3, HBD 3, PSA 74.35, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1cc(/C=N/n2cnnc2)c2ccccc21
InChIKey: HXXRQLAGMACDMA-LSFURLLWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 349.78, ALogP 3.46, HBA 6, HBD 0, PSA 65.07, QED 0.53
Compound (SMILES): Fc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIKey: QAVQAAZMSXUAOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.34, ALogP 2.71, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: BHYQQSWOTBOXFE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccc1Cl
InChIKey: JHJNOGGKPRDMAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: NSUDJELOJFULTH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to His-tagged human CFTR-F508del mutant by surface plasmon resonance assay
Measurement: Kd = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 526.61, ALogP 6.23, HBA 7, HBD 1, PSA 86.75, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: FXTLYFKMRNFXPW-MEVDHSCASA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 397.35, ALogP 2.65, HBA 3, HBD 5, PSA 144.16, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O
InChIKey: VGCXTXVOZXMMDR-SDBHATRESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.34, ALogP -0.72, HBA 11, HBD 3, PSA 158.5, QED 0.5
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: AMBHQWIFPINWOO-SKPFHBQLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 99.3 nM (pChEMBL 7)
Descriptors: MW 431.06, ALogP 5.95, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CO[C@@H]1[C@H](O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSJFVOAURBIGTC-IFGWQFMBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.5, ALogP 4.13, HBA 6, HBD 2, PSA 77.65, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(C#N)cc3)ccc12
InChIKey: AZHMYJFNFKLTCN-RMKNXTFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.63, HBA 4, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIKey: KAPCMKRYVNOMQW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 617.82, ALogP 7.21, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(OCc3ccc4ccccc4c3)c2c1
InChIKey: UVAXYHRRCLDBRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.32, ALogP 4.2, HBA 4, HBD 1, PSA 81.05, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: VAAKJPHNXBEVBP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1034.14
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21
InChIKey: XZJSCCOXDJUBQU-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.53, ALogP 4.54, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCC3)C2)n1
InChIKey: BGIZUZZQQMVUBD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.48, ALogP 4.05, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): COc1cccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1.[Br-]
InChIKey: KWCFXZJWIYZUDE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.49, ALogP 4.68, HBA 5, HBD 0, PSA 50.03, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: BWYHEQPPVBBSPR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.42, ALogP 5.5, HBA 5, HBD 2, PSA 73.63, QED 0.49
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: KBTLCWWOTIOQSU-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 1.67, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCOc1ccc2oc(CC)cc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: MNQCDAZSMTUQCZ-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 259.35, ALogP 3.46, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIKey: CXHIICHKQPOOEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 445.93, ALogP 4.14, HBA 6, HBD 3, PSA 97.28, QED 0.55
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1CC1
InChIKey: RPANHTQATSFCGZ-JTQLQIEISA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 436.94, ALogP 3.68, HBA 6, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(N2CCCC2)nc1)c1cncc(OC2CCNCC2)c1
InChIKey: MREVZRUQXAQANR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.54, ALogP 2.44, HBA 8, HBD 4, PSA 137.16, QED 0.41
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1
InChIKey: YQMIISZXXWVLTM-BZYZDCJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of NanoLuc tagged CBP bromodomain (unknown origin) expressed in HEK293 cells harboring Halo-tagged histone H3.3 by NanoBRET assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.44, ALogP 2.65, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
InChIKey: TUTKEHICBPHHMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.61, ALogP 5.4, HBA 5, HBD 1, PSA 71.78, QED 0.34
Compound (SMILES): Cc1ccc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
InChIKey: KVHUEXFOFWPACG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(N3CCN(C)CC3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: DXEYGTAOOLIULQ-ZCXCRYNXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 843, ALogP 4.76, HBA 10, HBD 4, PSA 181.12, QED 0.16
Compound (SMILES): CCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: AEYQFZKMMAJQAZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 582.65, ALogP 4.92, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: RFVDTCYGIUACQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 35.25 nM (pChEMBL 7.449999809265137)
Descriptors: MW 553.09, ALogP 0.62, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Cc1nnc(-c2ccc3c(c2)c(-c2nc4c(-n5cc(CN(C)C)c(C)n5)ccnc4[nH]2)cn3C)o1
InChIKey: FVXDILXWZVVTOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 467.54, ALogP 4.03, HBA 9, HBD 1, PSA 106.48, QED 0.41
Compound (SMILES): Cc1cc(Nc2cccc(Br)c2)nc(-c2ccccc2)n1
InChIKey: PRMHXYGQIZPAEG-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 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.22, ALogP 4.96, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FIBSAWBZGJQYNR-AZGAKELHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 550.54, ALogP 6.66, HBA 2, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): C[C@]12O[C@H](C[C@@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: ANDHYTBFACIPGQ-FBOFCAQXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.34
Compound (SMILES): CCCCNNC(=O)c1ccco1
InChIKey: SGYJUALERQNTAU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 1.31, HBA 3, HBD 2, PSA 54.27, QED 0.53
Compound (SMILES): N#Cc1cc(N2CCN(C(=O)CCCc3cccc4ncccc34)CC2)ccn1
InChIKey: IPURBTWHJGXECR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.47, ALogP 3.17, HBA 5, HBD 0, PSA 73.12, QED 0.67
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3-BD1 (P24 to E144 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(N)=O)cc1
InChIKey: AUQTVOUEZZLZQC-HBRZWPCVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.5, ALogP 3.95, HBA 3, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CC2)cc1
InChIKey: VMVFOZNJUFEAKD-XGMIRAJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.6, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)NCCOCCOc3cc4c(cc3-n3c(C(F)(F)F)nc5cc(C(=O)O)ccc53)C(C)(C)CCC4(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: VDEYRUOONDRBQO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21(DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Kd = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 869.74
Compound (SMILES): N[C@H]1C[C@@H](NC(=O)[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIKey: PCOXMPLAUHJMOF-QEYZDPKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP 5.36, HBA 4, HBD 2, PSA 89.26, QED 0.35
Compound (SMILES): CCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OCC
InChIKey: IBBHWFKDUYRVJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 508.55, ALogP 6.89, HBA 7, HBD 2, PSA 107.74, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccncc4)cc(C(C)C)nc23)c1Cl
InChIKey: GIGKPRNBCBVRHI-VWLOTQADSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 613.57, ALogP 6.21, HBA 6, HBD 1, PSA 101.49, QED 0.25
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: CZWZJUIKPPGWRF-LHANBVJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 521.79, ALogP 8.59, HBA 3, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XONBLDFRXWTCMK-ZLJJRRBVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4293.88
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-KRWOKUGFSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: TVFIFBBZNBHEJS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 60 mins in presence of [3H]-(+)-pentazocine by radioactivity method
Measurement: Ki > 854 nM (pChEMBL 6.068999767303467)
Descriptors: MW 376.27, ALogP 4.68, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: DAYRIJHKKBSVNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.59, ALogP 4.08, HBA 9, HBD 0, PSA 84.92, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KBHINLUAWWNHMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]21
InChIKey: JXXVDKGGZIPBOC-RBSFLKMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.81