lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C4CCCCC4)CC3)nc12
InChIKey: VHQXTKHIQIUABO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN2B NMDA receptor (unknown origin) expressed in dexamethasone-induced mouse L-M(TK-) cell after 120 mins by microbeta scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.57, ALogP 3.88, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)cc1F
InChIKey: DDXXZJLQCWTWNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at FLAG-tagged mouse delta opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): Brc1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: METAKUVFAGUKGU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: FEKYAPNGIDSKCE-PIJZSZHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3 receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 849.89, ALogP 6.77, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): COc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: LBHHYXZZVWUQOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](OC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: MDCSKKRHLAAXNA-ZSJDVFRYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin receptor expressed on human surface of adipose tissue-derived stem cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1390.61
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PHHQWWPLQKXGDH-WPTGWSDQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 2159.55
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N
InChIKey: ZBLNPPNIIAMDSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate measured every 60 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 522.56, ALogP 5.94, HBA 6, HBD 4, PSA 128.87, QED 0.11
Compound (SMILES): O=S1(=O)N(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2N1CCC3
InChIKey: GGPXOELINLEIPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human full length 5HT7BR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.09, ALogP 4.54, HBA 4, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: HBGFMECMJXIZLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Non-competitive inhibition of recombinant human IDO1 measured by surface plasmon resonance assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.35, ALogP 3.26, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: QKJZSKDMERAPEK-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1366.41
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: QBSDZSVXFHUEOG-SFHVURJKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV 1.5 (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.42, ALogP 3.22, HBA 8, HBD 0, PSA 86.32, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1
InChIKey: URXOGQMRRPHSHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.47, ALogP 2.17, HBA 8, HBD 4, PSA 144.73, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIKey: PRBMAGHYRALAOF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Negative allosteric modulation activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 25230 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.43, ALogP 5.6, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NQQBCMKZBQOLKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.37, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.63
Compound (SMILES): O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LQACCULQLKHGMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human full length 5HT7BR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.98, ALogP 3.24, HBA 6, HBD 1, PSA 74.88, QED 0.53
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextrorphan metabolite formation incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: MIWWARHIDNFXAZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type partial length human KIT (I571 to D952 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.38, ALogP 2.3, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: OMGNESNLXGMXAS-FHWLQOOXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 (Leu17 to Cys470 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1Br
InChIKey: WRGLRCQOQDVMSQ-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZZDDLWVPLCUTER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.54, ALogP 2.46, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: CLMKFAVBRRFUGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using [3H]SAM and chicken core histone as substrates incubated for 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: QZBSALDEUVKOGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at mGlu5 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.43, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: JXGXKMDAAOWHLR-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
InChIKey: KIBQDIDFPAQGOU-SFHVURJKSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using NanoGlo substrate incubated for 2 hrs followed by substrate addition by NanoBRET assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.92, ALogP 2.11, HBA 6, HBD 1, PSA 110.76, QED 0.62
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MXSCITZYHDRLLP-XNIJJKJLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.28, ALogP 0.53, HBA 14, HBD 7, PSA 265.14, QED 0.16
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): Cl.Cl.Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
InChIKey: WRWJZCORCAMKGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at A2AAR in human T -cells assessed as increase in IL-2 production preincubated for 1 hr followed by CD3/CD28 monoclonal antibody addition and measured after 24 hrs in presence of NECA by ELISA
Measurement: EC50 = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-SKDRFNHKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate measured for 15 to 60 mins by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
InChIKey: GLEBCUSYSCBWKF-BZNIZROVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes at 10 uM using amodiaquine as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 448.45, ALogP 4.59, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): O=c1[nH]c2ccccc2nc1N/N=C/c1cccs1
InChIKey: GAXLWQSFFHWRJR-RIYZIHGNSA-N
Target: Group XIIA secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM1
Assay: Inhibition of human PLA2G12A
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.32, ALogP 2.43, HBA 5, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: SHTQVEFWTQUXFU-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 526.54, ALogP 2.83, HBA 8, HBD 3, PSA 135.08, QED 0.39
Compound (SMILES): NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: WKYMGORXOQPTTO-CLTKARDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 231.21, ALogP 0.2, HBA 5, HBD 2, PSA 85.94, QED 0.68
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F
InChIKey: TUMXUWXQSGSEJW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F876L/T877A mutant in human PC-3 cells assessed as inhibition of transcriptional activity measured after 24 hrs by luminescence based microplate reader assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.31, ALogP 3.48, HBA 5, HBD 1, PSA 83.6, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: QYMWDYNNAYSCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.26, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVQLPYKLAJLXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of NanoLuc-tagged ABL1 wild type (unknown origin) expressed in HEK293 cells by NanoBRET TE assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.57, ALogP 6.44, HBA 5, HBD 2, PSA 69.73, QED 0.3
Compound (SMILES): CC#CCOc1ccc2cc(C(c3ccc(C#N)cc3)n3cncn3)oc2c1
InChIKey: VCZRCOBTYSEEQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate and measured by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 368.4, ALogP 3.94, HBA 6, HBD 0, PSA 76.87, QED 0.5
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human A2AAR H278A mutant expressed in CHO cells assessed as dissociation constant incubated for 60 mins by radioligand binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBWGYSWBATYFBD-RQTVHLMQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1107.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVIKZWXKFIGZQJ-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.41, ALogP 1.76, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in IgM stimulated human Raji cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at FLAG-tagged mouse delta opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: LBHHYXZZVWUQOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PHHQWWPLQKXGDH-WPTGWSDQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 2159.55
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as intracellular calcium mobilization by calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: HBGFMECMJXIZLM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Competitive inhibition of recombinant human TDO measured by surface plasmon resonance assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.35, ALogP 3.26, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: QKJZSKDMERAPEK-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1366.41
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 6beta-hydroxymidazolam metabolite formation using midazolam as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: MIWWARHIDNFXAZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type partial length human PDGFRbeta (V582 to Y1009 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.38, ALogP 2.3, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: OMGNESNLXGMXAS-FHWLQOOXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (Leu20 to Cys471 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZZDDLWVPLCUTER-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.54, ALogP 2.46, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: CLMKFAVBRRFUGX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]SAM and chicken histone 4 as substrates incubated for 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: QZBSALDEUVKOGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.43, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: JXGXKMDAAOWHLR-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.85
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MXSCITZYHDRLLP-XNIJJKJLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.28, ALogP 0.53, HBA 14, HBD 7, PSA 265.14, QED 0.16
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam or testosterone as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-SKDRFNHKSA-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 phosphatidylinositol 4,5-bisphosphate as substrate measured for 15 to 60 mins by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
InChIKey: GLEBCUSYSCBWKF-BZNIZROVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 10 uM using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 448.45, ALogP 4.59, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: WKYMGORXOQPTTO-CLTKARDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 231.21, ALogP 0.2, HBA 5, HBD 2, PSA 85.94, QED 0.68
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human A2AAR S277A/H278A double mutant expressed in CHO cells assessed as dissociation constant incubated for 60 mins by radioligand binding assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBWGYSWBATYFBD-RQTVHLMQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1107.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVIKZWXKFIGZQJ-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 547.41, ALogP 1.76, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of PI3Kalpha in IGF-1 stimulated mouse C2C12 cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 28280.5 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: LBHHYXZZVWUQOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PHHQWWPLQKXGDH-WPTGWSDQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 2159.55
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as intracellular calcium mobilization by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 6beta-hydroxytestosterone metabolite formation using testosterone as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of MPSK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: OMGNESNLXGMXAS-FHWLQOOXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant C-terminal 10-His tagged MMP-14 ( Ala21 to Gly284 residues) using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZZDDLWVPLCUTER-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.54, ALogP 2.46, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: CLMKFAVBRRFUGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: QZBSALDEUVKOGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.43, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: JXGXKMDAAOWHLR-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.85
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-SKDRFNHKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in Tscl-/- null mouse MEF assessed as reduction on RPS6 phosphorylation at Ser235/236 residue by alpha-screen assay
Measurement: IC50 = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
InChIKey: GLEBCUSYSCBWKF-BZNIZROVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time-dependent inhibition of CYP2C9 (unknown origin) at 2 ul pre-incubated for 30 mins in presence or absence of NADPH incubated for 10 mins by LC/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 448.45, ALogP 4.59, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: WKYMGORXOQPTTO-CLTKARDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 231.21, ALogP 0.2, HBA 5, HBD 2, PSA 85.94, QED 0.68
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from wild type human A2AAR expressed in CHO cells assessed as inhibition constant incubated for 60 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBWGYSWBATYFBD-RQTVHLMQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVIKZWXKFIGZQJ-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 547.41, ALogP 1.76, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in LPA stimulated human PC-3 cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 6201.3 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells co-expressing Gqi5 assessed as intracellular calcium mobilization by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
InChIKey: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of DXS induced human whole plasma kallikrein using H-D-Pro-Phe-Arg-AFC as substrate preincubated for 5 mins followed by DXS stimulation by fluorometer analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.47, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: WUWAIBYOOHQJEL-MRAWFPONSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 1.26, HBA 11, HBD 5, PSA 163.88, QED 0.26