lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-KZZMTEEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-JOCHJYFZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUTHGGAQPYAKKU-KYQLBWAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.44, ALogP 0.31, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): COc1ccc(NC2(c3ccc(Br)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1OC
InChIKey: XCTMWTHCNCMTMR-QJOMJCCJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.47, ALogP 6.02, HBA 5, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1CO)C(F)F
InChIKey: ZGPRABWLSORYPV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.19, ALogP 4.41, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): Cn1cc(/C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)nn1
InChIKey: VJEYGDJQROXPHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 613.21, ALogP 6.89, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)n1)C(C)C
InChIKey: BHYDCGDLSPFYIZ-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.63, ALogP 2.57, HBA 8, HBD 3, PSA 129.73, QED 0.32
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-FBSWEULCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(C)c(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: QSPKCOVAHIVZKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 357.28, ALogP 4.63, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3cccnc3)nc2cc1OCCCN1CCCC1
InChIKey: XOIJFJVDGFIARD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.64, ALogP 4.68, HBA 7, HBD 1, PSA 62.75, QED 0.45
Compound (SMILES): Cc1c(CCC(=O)O)cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1F
InChIKey: VJJZBANOLIEKON-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 491.87, ALogP 6.67, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGHQSOZWTNKBHK-GRKSIORSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1597.89
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(N)=S)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: ZTBAISAEWAHSNY-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.6, ALogP 3.51, HBA 6, HBD 2, PSA 105.61, QED 0.26
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1ccccc1
InChIKey: KCHQKPAJDQOEDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.29, ALogP 4.9, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CN1CCC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SSPYTLHUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1OC
InChIKey: NUBAJJCSZFAXDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: UDRACXACDCFKNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6R (unknown origin) transfected in NG108-15 cells co-transfected with CAMYEL assessed as reduction in cAMP levels after 5 mins by Coelanterazine H-based BRET assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.87, ALogP 3.11, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGWCMNZLMGJTJS-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.37, ALogP 0.14, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c1
InChIKey: PBPUMPQWTPJTMD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c(C)c(C4CC4)nn3C)c12
InChIKey: ATKJKBYVQAFFBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.54, ALogP 5.36, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): CC(C(=O)Nc1ncccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: OPPJSIPNVGQMGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 387.37, ALogP 4.38, HBA 5, HBD 2, PSA 79.8, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: CECOXUMPZJVKMZ-JLLHFKLXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1549.02
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: OQPQFDKSUXFQMD-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 756.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c(OC)c1OC
InChIKey: AMWMGVKJAYQHID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.54, ALogP 2.77, HBA 10, HBD 3, PSA 112.69, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: JDSAVJOLSIWVGB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.2, ALogP 3.66, HBA 4, HBD 2, PSA 71.69, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: QUOYXWOXBHFZIW-PMCHYTPCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.53, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
InChIKey: JYJNRUFKUMSRIN-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.49, ALogP 0.04, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: KVRFOWUPRJDLSD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 3.74, HBA 4, HBD 1, PSA 67.26, QED 0.78
Compound (SMILES): Cc1ccc2nc(CNCc3nnc4n3CCCCC4)[nH]c2c1C
InChIKey: JZGRYBCYPQMGFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.43, ALogP 2.79, HBA 5, HBD 2, PSA 71.42, QED 0.77
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(C)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: QJPFCTWXHGWXDA-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.52, ALogP 3.64, HBA 9, HBD 2, PSA 110.72, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)ccc12
InChIKey: UTSIKBYTCMVQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CC(OC(=O)N1C[C@@H]2[C@@H](CNC(=O)c3ccc4[nH]c(=O)oc4c3)[C@@H]2C1)c1cc(Cl)cc(Cl)c1
InChIKey: AYURWUHOPSEJRZ-ZYUWAXPBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.34, ALogP 4.23, HBA 5, HBD 2, PSA 104.64, QED 0.56
Compound (SMILES): C[C@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XADJCPHDFUADPQ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.49, ALogP 2.18, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)C2(N)CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: WVKFUEFQRMFFMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.97, ALogP 3.4, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Nc3ccc(C#N)cc3Cl)c1F)C2
InChIKey: SMJQLJGGSGVIGM-GJZGRUSLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.91, ALogP 4.8, HBA 7, HBD 1, PSA 100.37, QED 0.68
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)nn1
InChIKey: IYENTSQAACIYSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.73, ALogP 5.85, HBA 9, HBD 1, PSA 99.25, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QNSTUIKLLVACSV-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 900.94, ALogP -1.96, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
InChIKey: QLYDQQVNJKMVGM-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 459.51, ALogP 3.57, HBA 5, HBD 3, PSA 126.26, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4sccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SSCZLDQHRWXOJO-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.6, ALogP 4.18, HBA 7, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-KXEQMSFWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 3171 nM (pChEMBL 5.5)
Descriptors: MW 1111.32
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: BVFYKMHDTZXLLS-BDPTWMGFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.66, ALogP 3.84, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LECDCPFYHWKXQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.54, ALogP 4.7, HBA 6, HBD 2, PSA 96.8, QED 0.47
Compound (SMILES): O=C(N[C@@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-NRPADANISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1
InChIKey: USIFVUPEAZENII-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.37, ALogP 2.87, HBA 4, HBD 2, PSA 84.81, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1C
InChIKey: AJMKQHBCAXBYKM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.4, HBA 5, HBD 0, PSA 47.73, QED 0.64
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HRURMUJQOQRMOO-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: RNQSYWWRXUJHPF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O
InChIKey: AETJYYFBSYAFDG-GKKOWRRISA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Displacement of 3-FAM from N-terminal 6His-tagged full length EED (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3)pLysS incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 705.88, ALogP -1.91, HBA 9, HBD 9, PSA 273.71, QED 0.02
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc(O)c1O
InChIKey: SJKDMNVGMFRHGQ-MDYZWHIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 472.53, ALogP 4.54, HBA 8, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): O=C(O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QDHAZAAJSGGQDF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM labelled Bid-derived peptide from MCL1 (unknown origin) incubated for 1 min by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.89, ALogP 4.81, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C
InChIKey: PMHQUCXQXITYKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 626.8, ALogP 4.26, HBA 9, HBD 0, PSA 91.34, QED 0.33
Compound (SMILES): CCCS(=O)(=O)n1cc(/C=C/C(=O)c2ccncc2)c2ccccc21
InChIKey: DSQQQKGWRQGKJD-BQYQJAHWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 3.52, HBA 5, HBD 0, PSA 69.03, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1F
InChIKey: IHGGWEBRARGZIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.48, ALogP 2.67, HBA 9, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): C=CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: KMBXWUNECGFGKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 276.22
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21
InChIKey: QCDBYUFGXWPSLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.83, ALogP 5.44, HBA 5, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(C(F)(F)F)c2)cc1
InChIKey: ITFCALOOWSZWQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 4.8, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(F)ccc3F)cc21
InChIKey: UDONKWVUKRXGRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: GSTDYYUWLONXFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CC(C(=O)Nc1cnccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: UWFLPTWWSVWMMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.37, ALogP 4.38, HBA 5, HBD 2, PSA 79.8, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(F)c2)CCC1
InChIKey: KZXKXJOTDBVCDP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 42.15 nM (pChEMBL 7.380000114440918)
Descriptors: MW 456.48, ALogP 4.48, HBA 4, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CMWVHISUPWZMIU-BKMJKUGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: XASIDLKFOKNOHS-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.44, ALogP 3.27, HBA 6, HBD 4, PSA 103.29, QED 0.39
Compound (SMILES): C#CCN(C)CCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: WLKYFXQQUPOJKQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: KDYKHFSGKJBFGW-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 3.27, HBA 5, HBD 2, PSA 99.07, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)s1
InChIKey: QQIIOSWRCGJVPD-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 443.98, ALogP 5.72, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)cc1
InChIKey: GUBNPZDHUYZSLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 350.4, ALogP 2.94, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12
InChIKey: WPVMCUDYRVHFCF-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 487.95, ALogP 4.36, HBA 9, HBD 3, PSA 123.36, QED 0.34
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4F)nc23)CC1
InChIKey: BBRVFWJKEFTODL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.34, ALogP 2.18, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(F)c3)cc21
InChIKey: DNXGARQZYYYGKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.39, ALogP 4.78, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): Cc1ccc(C)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)n1
InChIKey: CNBUIZFLKLVXDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1O
InChIKey: WKNXXWJPLASOPL-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GMAYPWWESXPGOW-UTRXZUIZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 931.11, ALogP -2.22, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: NVGPCGUJNQAMPN-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 1784 nM (pChEMBL 5.75)
Descriptors: MW 324.38, ALogP 3.68, HBA 5, HBD 0, PSA 51.64, QED 0.72
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIKey: WAFOMEMJHRHUEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 1, PSA 93.58, QED 0.44
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CO)nc5)cc4c32)C1
InChIKey: PDLOYXRSVYYOBX-GASCZTMLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.43, ALogP 2.93, HBA 7, HBD 1, PSA 82.17, QED 0.56
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(C(C)(C)C)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QIYGPZYLRAIWCB-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.65, ALogP 5.45, HBA 6, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): FC1(F)CCC(NC/C=C\CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: UOJYAHYPXYXUMQ-DKGWXTDUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.65, ALogP 5.2, HBA 4, HBD 2, PSA 40.19, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3ccsc3)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: TXUWQECYFJZEMC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 455.62, ALogP 3.77, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): O=C(Nc1ccccn1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JMLCVYHMHNKXKQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.61, ALogP 5.48, HBA 7, HBD 2, PSA 106.62, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)c1
InChIKey: TXFBXFRILQIUEL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.61, ALogP 6.21, HBA 2, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCCC#N
InChIKey: FVHKFFOATABWRS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 5, HBA 6, HBD 0, PSA 72.21, QED 0.31
Compound (SMILES): CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIKey: ALNFSUQOFOIILW-GNGXNYHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2Cl)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FKJDDYZTAZKUOU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 425.93, ALogP 2.83, HBA 4, HBD 3, PSA 93.45, QED 0.6
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CC1
InChIKey: NVQQPOVAPJFBOD-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.56, ALogP 3.2, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: MBQXQAVBWQPVCC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.53, ALogP 5.44, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JIWLBMMRHHWXRO-GUTWKURUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 688.18, ALogP 6.5, HBA 11, HBD 0, PSA 135.91, QED 0.12