lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIKey: XHEYCPMWVXEPFA-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 497.72, ALogP 6.97, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIKey: YJDIRPALFIZECR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.58, ALogP 2.54, HBA 6, HBD 2, PSA 99.91, QED 0.49
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: DJFQESWUILRMGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: RBRWJVWZCSSBLU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: PZPWWBWBYANFAR-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 275.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 493.65, ALogP 4.8, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)NCCCN3CCN(C)CC3)ccc21
InChIKey: XMSUOYMMVIGYGO-UHFFFAOYSA-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 344.46, ALogP 0.96, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cn2)c(Cl)c1)c1ccccn1
InChIKey: MZRLPXFGQKQHST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.2, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.Cl
InChIKey: YJUPYTQXWFAGCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.47, ALogP 1.17, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccccc2)cc1
InChIKey: GKKJYPVMXHUWDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 326.28
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVKDUPBGORGWHM-PZMAVKSXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 929.14, ALogP -0.8, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-PLXFJCCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(C4CC34)C2C1
InChIKey: WDHVLKXEKRBBSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in CD1 mouse liver microsomes using cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.42, ALogP 3.32, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4cccnc4)nn3)C[C@@H]2C1
InChIKey: IRYNKKXMHGUUCO-HBCKSDKOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 545.04, ALogP 5.94, HBA 6, HBD 2, PSA 118.2, QED 0.34
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1CNC1
InChIKey: RCRISLYXLQPSRM-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.63, ALogP 2.79, HBA 7, HBD 4, PSA 129.12, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: LIYQACIRFGXYBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 4.17, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): Nc1nc(NCCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: XFDJFLKGEUUOAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 338.4, ALogP 2.98, HBA 8, HBD 2, PSA 102.75, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHDJRCDEIYXVRS-DNTKEZPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.33, ALogP 3.58, HBA 4, HBD 2, PSA 95.41, QED 0.56
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)C1CCCCC1
InChIKey: AMTPNEDFZVXQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.22, ALogP 3.15, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): COC(=O)c1sccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: DETVJSQZJZSXSK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.36, ALogP 2.83, HBA 9, HBD 0, PSA 112.77, QED 0.49
Compound (SMILES): CC(NCCC(Cc1ccccc1)c1ccco1)c1ccc(Cl)cc1
InChIKey: WMXGLVQQFHUUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.89, ALogP 6, HBA 2, HBD 1, PSA 25.17, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)c(F)c1
InChIKey: MVPQRWWSAHMWGE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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: PQCFWBYPBFBVLC-COQAPAFSSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1215.43
Compound (SMILES): C#CCN(C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: GHGSTIIVVMKSAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.43, ALogP 1.03, HBA 6, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN(C)C)cc1)c1ccccc1
InChIKey: RUSCZKWQARTAPP-FPDKYURTSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 510.59, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O
InChIKey: KTVBVTNYECVIHP-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2)cc1O
InChIKey: AIKDJELJHUPYNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate preincubated for 5 mins followed by addition of NADPH measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.75, ALogP 1.69, HBA 5, HBD 3, PSA 108.75, QED 0.7
Compound (SMILES): COc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FJCILIXGULJNLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.52, ALogP 2.22, HBA 8, HBD 3, PSA 136.3, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c1.[Na+]
InChIKey: URVJPHDSDQPGJZ-UCXMRBTASA-M
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 in presence of 100% human serum by HTRF assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#Cc1cccc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: LCTMXHIKBVVKNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.36, ALogP 3.17, HBA 5, HBD 0, PSA 64.25, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: GIIMHZLVJHKFRO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 586.53, ALogP 6.53, HBA 8, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2CCO
InChIKey: PBZMPCXVZAPRES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.84, ALogP 3.98, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ncccn1
InChIKey: NGUQTALSXMYZCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.39, ALogP 2.43, HBA 5, HBD 3, PSA 107.45, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HMSBOKTZGOXQGA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (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 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 548.01, ALogP 4.91, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-KRWDZBQOSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-RTBURBONSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=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: WVRPWIWIGCDJPU-BEGKBBJWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1183.38
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1)C(F)(F)F
InChIKey: PUSWSIBASHCUFU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.15, ALogP 5.22, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BIJYNDLTSDYKHJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant human GLP using histone H3 peptide as substrate after 120 mins in presence of [3H]SAM by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.68, ALogP 5.72, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): COc1cc2ncc(C(=O)Nc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: OEFUMBDQRIIGBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.49, ALogP 3.48, HBA 6, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): CCC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: HCFVUMHBJGFRDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nc(C)no3)ccc2C)cc1
InChIKey: DYGYLMFNOXGTLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.46, ALogP 2.73, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: LIRJUPFMKLVNMO-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.96, ALogP 5.07, HBA 3, HBD 3, PSA 94.02, QED 0.4
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(OC(F)(F)F)ccc5Br)CC4)cc3)cc2n1
InChIKey: NDXRDWNCKIAIEH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 26.43 nM (pChEMBL 7.579999923706055)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCOCC3)c(=O)n2C)cn1
InChIKey: SCHKGTJOASJZSG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.5
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: TVCYLBQVKJBKGA-NQBHXWOUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)ccc1C
InChIKey: SXXRMKLCTXMFPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.5, ALogP 5.64, HBA 4, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)NCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: IAYXKYUFQOBFAS-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.33, ALogP 3.25, HBA 4, HBD 3, PSA 107.44, QED 0.53
Compound (SMILES): CCc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: DHHLLLFUOZDNHS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a 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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 4.95, HBA 6, HBD 1, PSA 81.01, QED 0.44
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: MKYOYWSMPLRHDW-SSKMXYOESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.69, ALogP 6.43, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: YXAUESXRNXRXCG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 372.76, ALogP 3.2, HBA 5, HBD 3, PSA 108.75, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: FVCUETVFTFPUEO-CHLGYZHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human MDA-MB-231 cell lysates using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 30 secs interval for 30 mins by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1134.43
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccccc3Cl)c2)N=C2SCCCN12
InChIKey: RERCLTVAGBXAHI-PYCFMQQDSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): O=c1[nH]c2scc(-c3ccc(Cl)cc3)c2c(=O)n1O
InChIKey: XYODWLVSDUEGOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: YPYXPEXPHVLNMR-QHCPKHFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccs1)C(=O)O
InChIKey: JMKFNKYDQCSAJT-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccc(O)cc1
InChIKey: OVFXYHHZLWWAJN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)ccn3)c(F)c2)CC1.O=CO
InChIKey: YSJPPBCLBOISNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta 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 600.72, ALogP 2.69, HBA 10, HBD 1, PSA 109.36, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: INHCSDACMQCJCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 510.62, ALogP 2.84, HBA 9, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCOc1cc(F)cc(-c2ccc3cn[nH]c3c2)c1
InChIKey: RHSKLRRDCFVEQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Cl.O=c1[nH]c2c(c(=O)n1O)C1CCN(Cc3ccccc3)CC1S2
InChIKey: TYSNAZGWXMOCQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.4, ALogP 1.24, HBA 6, HBD 2, PSA 78.33, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)cc1
InChIKey: DDHFNAASWMLNPJ-NTEUORMPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 348.4, ALogP 2.35, HBA 6, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): COc1cccc(C)c1NC(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: PVQTZWLKDDZVGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.13
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1
InChIKey: FCCWXNXBNGXOKV-INIZCTEOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.44, ALogP 1.93, HBA 5, HBD 2, PSA 102.15, QED 0.83
Compound (SMILES): CNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIKey: DAYAIOIYCDOBQR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.62, ALogP 5.46, HBA 7, HBD 3, PSA 91.41, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)NCCCCCC(=O)NCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CCCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CLNBJAPGQALKME-NQWOLCANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1683.97
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c(F)cn1.[Na+]
InChIKey: FQUISMKOUQEKFR-MPPDBISVSA-M
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 in presence of 100% human serum by HTRF assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1ccc(F)c(F)c1
InChIKey: VCOSHOBJZUQNSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): COc1ccc(N2CCN=C2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XMHBULSHOGYPBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 317.9 nM (pChEMBL 6.5)
Descriptors: MW 331.4, ALogP 1.61, HBA 5, HBD 1, PSA 84.99, QED 0.92
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: QQIBJFMXQBDPGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 566.58, ALogP 4.23, HBA 8, HBD 2, PSA 138.25, QED 0.4
Compound (SMILES): Cc1c2c(n(C[C@H]3CC[C@H](C(=O)O)CC3)c1C)CCC(F)(F)C2
InChIKey: MMCIWMBVRIYPFE-HDJSIYSDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.4, ALogP 4.12, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: KAZIDTOHSJUEBD-RBGJJZJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-RRFIJEHKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XSLQEOSGBAUMSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.62, ALogP 6.26, HBA 7, HBD 1, PSA 94.59, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc6c(c5)OCCO6)cc4c32)ccc1C
InChIKey: SLKAFUZHONQYQY-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 489.53, ALogP 5.41, HBA 6, HBD 1, PSA 82.45, QED 0.27
Compound (SMILES): CNC(=O)CN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCN(c2ccccn2)CC1
InChIKey: YEXLLXYWKQMRML-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.53, ALogP 2.05, HBA 6, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccccc3)c2C(F)(F)F)cc1
InChIKey: AUTAZJSVHVHZSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 918.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.35, ALogP 2.16, HBA 6, HBD 1, PSA 107.94, QED 0.68
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(OC5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: ZXFIIJCCESEKPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 459.55, ALogP 3.5, HBA 7, HBD 0, PSA 80.68, QED 0.58
Compound (SMILES): C=C(C)[C@@H]1CCC2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-JZHPEXRDSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to HIV1 gag polyprotein V370A mutant containing viral like particle
Measurement: Kd = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)c1
InChIKey: ZMKLPAJURKFWIQ-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 440.46, ALogP 0, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CDPZCHYPADBVMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 0.818 nM (pChEMBL 9.09000015258789)
Descriptors: MW 334.35, ALogP 3.39, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NC4CCNCC4)nc3)cc2c1SCC
InChIKey: MTFYKONVOGOKIM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.61, ALogP 4.66, HBA 8, HBD 2, PSA 85.37, QED 0.35
Compound (SMILES): Fc1ccccc1N1CCN(CCCNc2cncc(Cl)n2)CC1
InChIKey: SNZBWZJDHITSSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.84, ALogP 2.89, HBA 5, HBD 1, PSA 44.29, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC(=N)N)c2)cc1
InChIKey: MIFZAPHWMCAHQZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.49, ALogP 0.01, HBA 6, HBD 7, PSA 195.73, QED 0.18
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIKey: HKRNSYGZMDCKGV-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
InChIKey: KSDJEFBPBCSCLA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by BCOR peptide based AlphaLisa method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 573.77, ALogP 3.26, HBA 6, HBD 3, PSA 80.8, QED 0.28
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(C(F)(F)F)ccc5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: BZMBGAXPBFDBTD-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 545.53, ALogP 5.63, HBA 8, HBD 3, PSA 113.13, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HAEGPUNQGVPWAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 268.08
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4ccc(N5CCOCC5)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: RXEBKDMZSBREMA-XAXBERRVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 619.16, ALogP 6.24, HBA 7, HBD 1, PSA 94.17, QED 0.28
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BZCALQBLMIMACW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 503.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: FPBTZJZYQQHCSK-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 454.67 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.62, ALogP 4.41, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cccnc5)cc4c32)ccc1C
InChIKey: ZFKUIXUALOAFLP-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 432.48, ALogP 5.03, HBA 5, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: ZYFUQXCMILKUMR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 18050 nM (pChEMBL 4.739999771118164)
Descriptors: MW 364.21, ALogP 5.11, HBA 5, HBD 2, PSA 62.73, QED 0.67
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: UETLZTFBKJSNHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.45, ALogP 3.09, HBA 4, HBD 0, PSA 36.02, QED 0.85
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccs5)[nH]c4c3)nc12
InChIKey: IQLOGUSBOICIPD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 4.01, HBA 6, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: ZSBHOCVLOMTACK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 377.25, ALogP 4.71, HBA 3, HBD 1, PSA 57.4, QED 0.56
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)nc(N)n1
InChIKey: JTTTWNOSNPJPPL-AWEZNQCLSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.47, ALogP 1.21, HBA 7, HBD 3, PSA 141.06, QED 0.69