lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](NC1CCN(Cc2ccccn2)CC1)c1ccc(F)cc1
InChIKey: PRQYLVANLSNBBT-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 2, HBA 4, HBD 2, PSA 71.25, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
InChIKey: GSXMJWLLQORXFR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 488.61, ALogP 2.38, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: WPFNIWDCPVXUMR-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B 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-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.39, ALogP 1.66, HBA 5, HBD 3, PSA 107.86, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2C(F)(F)F)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: QVFQRVFKTQRRSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.48, ALogP 7.14, HBA 5, HBD 2, PSA 73.63, QED 0.33
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)NCCCc4cnn[nH]4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: DEBTXSPJBHAICL-LDLYASANSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.48, ALogP 2.1, HBA 8, HBD 3, PSA 162.33, QED 0.32
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)n2)cc(OC)c1C
InChIKey: FLJHWICXDFFYEP-FNZWTVRRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.55, ALogP 4.21, HBA 6, HBD 2, PSA 93.81, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4cc(C#N)ccn4)CC3)cc2)cn1
InChIKey: BFKUCEFNAQZJSZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): Cc1ccc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccccc2)cc1
InChIKey: FKLXITNLZHSNFA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.52, ALogP 3, HBA 5, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): COc1cc2c(OCCCN3CCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: GYSRZMKFYBAVTH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.53, ALogP 5.15, HBA 7, HBD 0, PSA 62.28, QED 0.28
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 measured after 2 hrs in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N)cc12
InChIKey: MCSUFGUIDOKZFM-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 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.43
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](O)Cc2ccccc23)c(C)c1
InChIKey: CLNRJJCIOYGSHB-XWQVQCDNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.49, ALogP 4.12, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cccc(Cl)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WXZJGYQZLVBFLE-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) 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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.94, ALogP 2.69, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOC[C@@H]4C)snc3c2)ccc1N
InChIKey: GJLUDXYDEJXFQH-NSHDSACASA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.45, ALogP 3.17, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3c(F)cccc3F)c2F)CC1
InChIKey: WPBWQZUJTCIISQ-MCBXIFIFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.44, ALogP 3.65, HBA 7, HBD 1, PSA 85.81, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=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: UTRHZMRDLHYEOY-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 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 = 624.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1139.33
Compound (SMILES): CC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Oc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1
InChIKey: GWOVPRGYAYOFAB-RWPZCVJISA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 46.29 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.51, ALogP 4.68, HBA 7, HBD 3, PSA 134.49, QED 0.22
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cnccn5)[nH]c4c3)nc12
InChIKey: AMWUVIMAYBKXSF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.37, ALogP 2.74, HBA 7, HBD 1, PSA 97.54, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4scc(C)c4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: GWENBFLYSOPNKF-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.63, ALogP 4.48, HBA 7, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-RNCFNFMXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
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)c4ccccn4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: WLPJWTWMVZOKQG-ATCTWBIESA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.74, ALogP 5.46, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CC(=O)N1CCC(C[C@@H](c2nc3ccccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: DBZMKOCLVCRXPO-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 551.65, ALogP 5.52, HBA 6, HBD 0, PSA 87.98, QED 0.28
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@@H](c3ccccc3)C2)c1
InChIKey: WMWNSKBSYIEDPL-VQTJNVASSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.5, ALogP 3.07, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: LTKVRJFDYIZQCP-ALAILQQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using GKPILFFRLK(DNP)-D-RNH2) labeled MCA as substrate preincubated for 10 mins followed by substrate addition measured after 1 to 2 hrs by fluorometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 832.05, ALogP 2.12, HBA 11, HBD 5, PSA 220.98, QED 0.11
Compound (SMILES): COc1ccc(CCN(C)CCC=C2c3ccccc3CCc3ccccc32)cc1OC
InChIKey: HCYSFZUKILFTTM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.8, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NRJPQJZSRYUTIL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.53, ALogP 3.82, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma 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 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): COc1cc(CCN(C)CCCn2c3ccccc3c3ccccc32)c(OC)cc1CCN(C)CCCn1c2ccccc2c2ccccc21
InChIKey: LQFYLDSRKLNVBI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 666.91, ALogP 9.05, HBA 6, HBD 0, PSA 34.8, QED 0.1
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-OYNCUSHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)(F)F)c2cnccc12
InChIKey: IBCACDUJLGHIGJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.89, ALogP 3.2, HBA 8, HBD 1, PSA 102.9, QED 0.45
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1[C@H]1C(=O)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: UGQIEUVQPKDGJY-HKBQPEDESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 634.14, ALogP 8.21, HBA 3, HBD 3, PSA 102.5, QED 0.25
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC1CC1
InChIKey: VKZNAWWKDPCPLC-UQZHZJRSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal FLAG-tagged human CB1 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 383.58, ALogP 5.95, HBA 2, HBD 1, PSA 41.63, QED 0.28
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-GDWZEYGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2
InChIKey: ZRKKNCLJYJQENN-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 453.54, ALogP 3.27, HBA 8, HBD 0, PSA 75.05, QED 0.46
Compound (SMILES): CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O
InChIKey: NTLRPRCXUKVICS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.49, ALogP 1.72, HBA 7, HBD 1, PSA 91.95, QED 0.37
Compound (SMILES): Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O
InChIKey: KANBQBQJUNGFMT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 20 mins by fluorescence polarization method
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.32, ALogP 1.89, HBA 7, HBD 1, PSA 85.83, QED 0.61
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1(C(=O)Nc2ccc(-c3ccc4c(=O)nc[nH]c4c3)cc2)CCC1
InChIKey: WSLPKFWQBJGKPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.41, ALogP 5.41, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: UPSHDXGMMFOWPL-KBMXLJTQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.49, ALogP 3.17, HBA 7, HBD 2, PSA 69.21, QED 0.74
Compound (SMILES): NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1Cl
InChIKey: ABEULOGFUCVLCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.23, ALogP 3.9, HBA 3, HBD 3, PSA 101.97, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2cccc(Cl)c2)c(C)c1
InChIKey: QTCPSBKVJCZXOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 428.92, ALogP 6, HBA 3, HBD 2, PSA 75.95, QED 0.38
Compound (SMILES): CN1CCCCC1CCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21
InChIKey: IGINASJHAMUYKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.59, ALogP 6.26, HBA 5, HBD 0, PSA 32.26, QED 0.39
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(C)c1C
InChIKey: XLWCEXHYYWUBMR-UKTHLTGXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 221.33, ALogP 1.86, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1
InChIKey: XBSIIDIDKAVUEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma 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 542.64, ALogP 2.33, HBA 9, HBD 2, PSA 108.92, QED 0.44
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: PPGFYYASBMMZHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): CC(C)Cc1nc2ccccc2c2cc[nH]c12
InChIKey: LEWFRNLLNXKYJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 224.31, ALogP 3.91, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIKey: CWQLLFSYJQEAJG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB4 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.55, ALogP 7.63, HBA 3, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1
InChIKey: SUHKJLOOFODABJ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.54, ALogP 5.42, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FLSMVCMSUNISFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO cells coexpressing CD4+ assessed as inhibition of CCL22 induced Ca2+ mobilization
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 334.18, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN(C)C)n2C)c1ccccc1
InChIKey: GBLGATGFDHCFEB-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 384.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.56, ALogP 4.35, HBA 7, HBD 2, PSA 88.49, QED 0.31
Compound (SMILES): CC(C)(C)COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NGVKSLHMLONRFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.74, ALogP 4.66, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cl.Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21
InChIKey: WJAVKFZCMLVBSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.38, ALogP 4.04, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(N=Nc3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-LJQANCHMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.45, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): CN(CCCNC(=O)c1ccc(Cl)cc1)CCc1ccccc1
InChIKey: YWPSNNQVCNRFAG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 330.86, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1
InChIKey: DXPMKZCKSAWGQG-QRVIBDJDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.57, ALogP 4.48, HBA 8, HBD 0, PSA 76.9, QED 0.4
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(OC)cc1
InChIKey: YYIMXLVLIXIOLN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Non-competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured up to 5 mins by Dixon plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.37, ALogP 2.7, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3C3CCCC3)s2)cc1
InChIKey: MTJKICAPKGYOSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled 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 FRET based LANCE assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.73, ALogP 6.67, HBA 6, HBD 1, PSA 93.2, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)C2)C(F)F
InChIKey: ZRRCFZMDTQUAJF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 428.76, ALogP 4.49, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): O=C(C#Cc1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: PHQGGMVKPNBYGV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.32, ALogP 2.38, HBA 8, HBD 0, PSA 134.06, QED 0.29
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(C(F)(F)F)c3)cc21
InChIKey: DWUJOKZDDGPAAK-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.39, ALogP 5.66, HBA 5, HBD 1, PSA 73.58, QED 0.42
Compound (SMILES): CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIXBBSBNDNEWTQ-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 405.59, ALogP 2.91, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TZDHXEVIRUMISB-UJWQCDCRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.42, ALogP 0.56, HBA 7, HBD 5, PSA 131.72, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)cc1
InChIKey: ZJMANDMETRMHHL-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.58, ALogP 5.57, HBA 6, HBD 0, PSA 53.05, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC2CCCO2)C(C)C(=O)N3C)cc1
InChIKey: NJCKTHYQQQZAAB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 429.54, ALogP 3.15, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cncnc1
InChIKey: VPDCSTJWOJZJHB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 133.15, ALogP -0.21, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): Cc1oc2c(c1C(=O)OCCC#N)C(=O)c1ncccc1C2=O
InChIKey: HUSTYBOYXMSYLC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.27, ALogP 1.83, HBA 7, HBD 0, PSA 110.26, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCNC2
InChIKey: XMVSPMZJXDRUTE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.36, ALogP 1.08, HBA 6, HBD 4, PSA 120.66, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QVEICFGFNOQBEQ-KHLMYIKTSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 875.12, ALogP 1.77, HBA 10, HBD 10, PSA 287.25, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCc1ccc(O)c(O)c1
InChIKey: WZWPQMXKWLPONX-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(CC)CC)ccc1c23
InChIKey: OLPGORNISOTHLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 42230 nM (pChEMBL 4.369999885559082)
Descriptors: MW 332.43, ALogP 2.85, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CO[C@H]1O[C@H](CS(=O)(=O)CCC#N)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RAHWFFKAUBMTES-SPFKKGSWSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 295.31, ALogP -2.23, HBA 8, HBD 3, PSA 137.08, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(Oc3cccc(O)c3)c2)c1
InChIKey: IAXOLXJAWUUTPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1
InChIKey: SFVPYYJQIYPNKV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 30050 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.49, ALogP 4.9, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: BURFSVIWOYGDGT-BOPFTXTBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CSC2
InChIKey: WLMULDWGWKEKAO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.41, ALogP 4.1, HBA 5, HBD 1, PSA 58.36, QED 0.55
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(F)cc1
InChIKey: BZUCQVXORXPOIU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 497.49, ALogP 4.13, HBA 7, HBD 3, PSA 126.07, QED 0.19
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
InChIKey: MJCBCFDXXBMZFR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
InChIKey: TZILIAOKSRIZHK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 328.32, ALogP 4.21, HBA 4, HBD 2, PSA 56.59, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: LURPPTACBQFTDZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.34, ALogP 5.61, HBA 2, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): [N-]=[N+]=NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: OOLFXAZNBBUFST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.79, ALogP 2.32, HBA 8, HBD 1, PSA 138.23, QED 0.33
Compound (SMILES): COc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.Cl
InChIKey: CIWQRHQWSOGVEF-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 404.42, ALogP 4.65, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(C)c1
InChIKey: QJRUWJLIWPWNRQ-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.53, ALogP 2.95, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cccnc34)c12
InChIKey: XIDTZLIYXKIJAX-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: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C#N)cc5)c4)s3)ccc2C1=O
InChIKey: WOPOSEJEQHSCRG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.58, ALogP 4.74, HBA 6, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CZMMXKOJPIMYSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.47, ALogP 3.89, HBA 4, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: GUTVZXOGCBCORY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 351.8, ALogP 3.27, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cl.O=C(NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: QHWXYARSNCMNHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.51, ALogP 7.39, HBA 4, HBD 2, PSA 66.91, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1ccc(-n2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: HXVGVIFERPTWLA-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA 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 = 10 nM (pChEMBL 8)
Descriptors: MW 516.65, ALogP 4.62, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4ccncc4c3)CC[C@@H]12
InChIKey: LJHCEFFNSAJPSL-JWFGUYJLSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.61, ALogP 6.72, HBA 2, HBD 1, PSA 33.12, QED 0.57
Compound (SMILES): Cc1ccc(NC(=S)Nc2nccnc2OCc2cccc(F)c2)cc1
InChIKey: CEFXSUZNRQDKAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Inhibition of human recombinant CypD extracted from Escherichia coli assessed as refolding of RNAase T1 by fluorescence based spectrofluorometry analysis
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.44, ALogP 4.31, HBA 4, HBD 2, PSA 59.07, QED 0.65
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12
InChIKey: QINHMZQXLXBAAZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.25, ALogP 3.77, HBA 5, HBD 0, PSA 65.49, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCCC1=O
InChIKey: MITGKKFYIJJQGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.87, ALogP 3.91, HBA 5, HBD 0, PSA 73.21, QED 0.65
Compound (SMILES): CCOc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: JYTPYPVDGOQWIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 737.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.13, ALogP 3.16, HBA 4, HBD 0, PSA 56.51, QED 0.65
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: IHSXTZBHLHMDCM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.37, ALogP 4.82, HBA 6, HBD 1, PSA 104.74, QED 0.41
Compound (SMILES): CC(Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccc(F)cc1
InChIKey: IINAUNKOQHVAPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 353.44, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HSESQEJTIOQTDH-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.4, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.46