lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2c(c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)ccc31)CCCC2
InChIKey: OZRUZEKBOOHZQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.57, ALogP 4.26, HBA 4, HBD 1, PSA 68.17, QED 0.64
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)nc13)CNC2
InChIKey: LASNFRKYDHLWNQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.43, ALogP 3.55, HBA 6, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(C(F)(F)F)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: CBWZKVLJHYHQTQ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 579.61, ALogP 4.61, HBA 5, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2ccncc2)c1.[Na+]
InChIKey: OBVZORUOTOHWLI-UHFFFAOYSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.78, ALogP 4.35, HBA 3, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Cc1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1
InChIKey: NRCCRFCRDDVDSV-GXDHUFHOSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.31, ALogP 3.94, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CC(=O)Nc1ccccc1C(F)(F)C(=O)NNc1ccccn1
InChIKey: RQFSJEAXZYRFMR-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production using L-arginine as substrate by Berthelot colorimetric method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.3, ALogP 2.28, HBA 4, HBD 3, PSA 83.12, QED 0.74
Compound (SMILES): O=C(CCCl)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: VCLXILPCPHUYCM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.75, ALogP 2.9, HBA 4, HBD 3, PSA 90.9, QED 0.65
Compound (SMILES): C=C1[C@@H]2O[C@@]23[C@]2(C)CCC(=O)C(C)(C)C2=C(O)C(=O)[C@]3(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: TUFJOFANNIXESE-QPEYRODOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.52, ALogP 2.17, HBA 9, HBD 1, PSA 136.57, QED 0.26
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ncccc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: UYFGCFWWQASWNQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.87, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1ccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: KQGHIFONBGUSMR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 484.51, ALogP 2.69, HBA 9, HBD 2, PSA 111.67, QED 0.53
Compound (SMILES): CCCOc1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1
InChIKey: DOZFRVQPODSIBN-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.42, ALogP 2.68, HBA 5, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: IZGKRXAIBAPJKA-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.45, ALogP 2.62, HBA 5, HBD 0, PSA 67.67, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: IXVSIBJDYOAFBK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 615.63, ALogP 6.02, HBA 8, HBD 3, PSA 135.44, QED 0.2
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: NMVOJGCTNLHEFK-BHVANESWSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 649.8, ALogP 5.98, HBA 7, HBD 2, PSA 107.11, QED 0.21
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(O)c(OC)c3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: GFIOHQNYGAGIML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.64, ALogP 7.62, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(SNCC3CCC4CC3C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: UETYCHKGPAJTLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.66, ALogP 7.1, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): CC(=O)N1c2ccccc2N(C(=O)C2CCCC2)C[C@@H]1C
InChIKey: BUJVVMBJKZVXOR-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 286.38, ALogP 2.96, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(Cl)cc5)cnc4cn3)cc2)CC1
InChIKey: KKUMLZFCIPKXAO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.93, ALogP 4.1, HBA 5, HBD 0, PSA 53.74, QED 0.49
Compound (SMILES): CN1CCCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: NXNIJUFHZFRIRS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.49, ALogP 2.3, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)ccc1Cl
InChIKey: VJXAXWLAWCDWOH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 435.89, ALogP 4.05, HBA 6, HBD 1, PSA 106.7, QED 0.6
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1cccc(Cl)c1
InChIKey: VTQOWSMBFKCWBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 53930 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.81, ALogP 3.81, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1
InChIKey: LSPYAKVIHLTSEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 49170 nM (pChEMBL 4.309999942779541)
Descriptors: MW 383.39, ALogP 3.98, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: SGYHIKNYFJCRNQ-IOPGNANKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1962.23
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: SKKJEQYDQRYRCQ-APIPQOKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in Wistar rat brain membranes preincubated for 3 hrs measured after 1 hr by scintillation counting method
Measurement: Ki = 4063 nM (pChEMBL 5.389999866485596)
Descriptors: MW 676.17, ALogP 0.96, HBA 7, HBD 8, PSA 221.53, QED 0.09
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)[C@@H]1CC2
InChIKey: DASLSTMOGFISFX-HNLKLKQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 982.88, ALogP 10.24, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)s1)c1nc2ccccc2s1
InChIKey: UWEHGJNQYLYYNL-RVDMUPIBSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.47, ALogP 5.79, HBA 5, HBD 1, PSA 73.98, QED 0.45
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCCCCCCC(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
InChIKey: IATHFICEGBTXSK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 619.77, ALogP 6.47, HBA 9, HBD 4, PSA 143.09, QED 0.08
Compound (SMILES): NC1=C2C(=O)N(CCc3ccc(Cl)cc3)C(=O)CC2c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIKey: OAUCAHDNJRPBQC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 509.39, ALogP 5.22, HBA 5, HBD 1, PSA 81.86, QED 0.46
Compound (SMILES): CC1Nc2ccccc2NC1=O
InChIKey: BEAJCHFCYQOFGS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP bromodomain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 162.19, ALogP 1.44, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1cc([N+](=O)[O-])cs1
InChIKey: PRSCMBIUHHWDGE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerization expressed in Escherichia coli BL21/DE3 using dopa as substrate
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.8, ALogP 3.44, HBA 5, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1
InChIKey: UOJICKHILBQQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.49, ALogP 3.38, HBA 8, HBD 3, PSA 112.99, QED 0.35
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: OOQRCNGGNKHHNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 56.97 nM (pChEMBL 7.239999771118164)
Descriptors: MW 732.47, ALogP 5.18, HBA 6, HBD 0, PSA 108.9, QED 0.25
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)Cc2ccc(O)cc2)cc1
InChIKey: CRSYYRYKHDMABU-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 311.43, ALogP 3.59, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(OCF)nc3N)ccc2F)C=C(CF)OC(N)=N1
InChIKey: AZIJTOLXZWPJMO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.37, ALogP 2.17, HBA 8, HBD 3, PSA 137.74, QED 0.65
Compound (SMILES): Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)c2ncn(-c3cccc(F)c3)c2n1
InChIKey: ZVDOBWIBXDKTAM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.36, ALogP 3.3, HBA 7, HBD 3, PSA 110.33, QED 0.42
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(Br)ccc12
InChIKey: MCUQJOLWVCEINY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.11, ALogP 2.78, HBA 2, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(Cc1ccccc1)CC2
InChIKey: SCFUJJGHGVNHKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.34, ALogP 2.69, HBA 4, HBD 1, PSA 66.61, QED 0.7
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PKEIKGCWFSUYLM-QROXQBBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 491.72, ALogP 7.2, HBA 4, HBD 0, PSA 67.16, QED 0.29
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CC5CC5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DFWJAIIWEVGOCD-KLTPWGHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.58, ALogP 2.8, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: LYGKJTNCDHZVTM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.04, ALogP 5.7, HBA 4, HBD 1, PSA 62.54, QED 0.29
Compound (SMILES): CC(C)(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: AFHWPOPCCJXQPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 344.87, ALogP 4.07, HBA 3, HBD 2, PSA 44.62, QED 0.81
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: OEOXCLQKVNTNMV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.47, ALogP 3.7, HBA 6, HBD 1, PSA 106.7, QED 0.63
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: XADFVDFOVPZOCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 495.98, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: NMEAADWDTSTPHR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.33, ALogP 5.57, HBA 5, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc2N1C1CC1
InChIKey: LLRIIMBGCVSUNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.4, ALogP 3.41, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Br
InChIKey: BLXVUWQZCCZRCQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.35, ALogP 3.5, HBA 7, HBD 1, PSA 76.05, QED 0.57
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(OC)cc1
InChIKey: KFJNBWOOUKQOTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 54510 nM (pChEMBL 4.260000228881836)
Descriptors: MW 391.47, ALogP 4.1, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](C)C(=O)O
InChIKey: RHIZPISTBHVEAP-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2040.61
Compound (SMILES): NCc1cccc(-n2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)c1
InChIKey: BDEDKVDHVVWZKG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.4, ALogP 4.03, HBA 4, HBD 2, PSA 72.52, QED 0.52
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(N)=O)c1)n1cnc2c(N)ncnc21
InChIKey: FKXBTXLMLFXVAJ-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 340.39, ALogP 1.06, HBA 7, HBD 3, PSA 132.94, QED 0.61
Compound (SMILES): C[C@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: ODHHGNXLHJYSLD-INIZCTEOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.52, ALogP 4.26, HBA 6, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: JEUQWNQSQIEFOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 3072 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1
InChIKey: FGBDAFVAFMVHEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 2.81, HBA 7, HBD 3, PSA 130.51, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)c1nn(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: FRCXVVHOMGIXGZ-UKRRQHHQSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.41, ALogP 2.65, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: ZWUZRKUHKKIXKI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.55, ALogP 3.37, HBA 5, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc3ccccc3c2)OC1=O
InChIKey: DUZWGQUZHWKOGZ-PEHFAQBGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 49820 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.5, ALogP 6.84, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JWIICJXGAIGHKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 655.75, ALogP 6.11, HBA 11, HBD 2, PSA 118.48, QED 0.11
Compound (SMILES): COc1ccc(-c2cccc3c2nc2n3C[C@@]3(CN4CCC3CC4)O2)cc1
InChIKey: LJYIHDSSKZSGKS-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 0, PSA 39.52, QED 0.7
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CCOCC3)CCc3ccccc32)c1
InChIKey: HHUYRJYPWLQDGY-UCGGBYDDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.62, ALogP 3.76, HBA 6, HBD 1, PSA 115.63, QED 0.49
Compound (SMILES): COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1
InChIKey: LQSHXYHWYGKAMX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.39, ALogP 0.8, HBA 5, HBD 2, PSA 105.75, QED 0.78
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1c1ccccc1
InChIKey: IYUQSSYQYQNVCK-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.47, ALogP 4.77, HBA 3, HBD 1, PSA 48.71, QED 0.49
Compound (SMILES): O=C1C=C(F)c2ccc3c(c2C1=O)CCCC3
InChIKey: XIXFGFREEIEQFQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 230.24, ALogP 2.64, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCOC2=O)cc1
InChIKey: SELIRSIFPLKFTF-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 263.29, ALogP 2.46, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1=O
InChIKey: BTGMTHBOODBMHN-SUHMBNCMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 611.66, ALogP 3.29, HBA 10, HBD 4, PSA 160.76, QED 0.22
Compound (SMILES): COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O
InChIKey: WLPUSKLKLGJITJ-RKRBKVPKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.84, ALogP 3.7, HBA 9, HBD 4, PSA 127.07, QED 0.34
Compound (SMILES): Cc1cccn2c(NC3CCCCC3)c(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)nc12
InChIKey: WRCJCRPHSOQAEZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 508.62, ALogP 6.12, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc2c1NC(=O)C2
InChIKey: AYAICAKEBFTALD-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 341.72, ALogP 4.71, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: TVMJNXHHEYHGGK-HVJTVJTHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 998.21, ALogP 2.38, HBA 13, HBD 8, PSA 326.8, QED 0.05
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cn[nH]c3)ccc2N1C(C)=O
InChIKey: VOVMWMPYDOAIKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.46, ALogP 4.23, HBA 3, HBD 1, PSA 52.23, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: VKWCRUROUCJUAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.48, ALogP 3.83, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1
InChIKey: FRLVSSBXGSSNCF-ICSRJNTNSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.02, ALogP 2.94, HBA 6, HBD 3, PSA 86.1, QED 0.65
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: KEWJZEQVHQXFIS-TVKYAJOTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxidase assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1733.89
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC
InChIKey: FTGTZPWFFDGBNS-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in HEK293 cells using dibenzylfluorescein as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.17, HBA 5, HBD 0, PSA 57.65, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: HMVDGWSYIBOKRV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 627.63, ALogP 6.57, HBA 8, HBD 2, PSA 121.17, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(Nc4c(Cl)cccc4Cl)[nH]c3c3c2OC(C)(C)C3)c(C)n1
InChIKey: GSGARPMOHVPMQB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.4, ALogP 6.59, HBA 5, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): Nc1ncc(-c2ccc3ncc(S(=O)(=O)N4CCN(c5ccccn5)CC4)n3n2)cc1C(F)(F)F
InChIKey: VSLQQWXSLOXVCZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.5, ALogP 2.3, HBA 9, HBD 1, PSA 122.61, QED 0.45
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: TWMLFMLCSZEXJZ-ZTEJNSIYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 510.72, ALogP 6.76, HBA 4, HBD 1, PSA 80.67, QED 0.25
Compound (SMILES): NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: AGQMXFCDQHVLAU-SANMLTNESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 533.57, ALogP 5.56, HBA 5, HBD 1, PSA 52.81, QED 0.43
Compound (SMILES): CC(C1CC1)n1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: WSOQWKRFBWBAMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 552.61, ALogP 4.84, HBA 10, HBD 3, PSA 136.77, QED 0.25
Compound (SMILES): O=C1CC2CC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: KVGPSRLMTHROPM-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.4, ALogP 3.3, HBA 3, HBD 1, PSA 45.47, QED 0.77
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccccc4)C3C)c(N)c2c1C
InChIKey: BLGSHGFWEVNFQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.46, ALogP 3.52, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIKey: GKXKDDYZHCNTKR-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GRE Agonist Assay: A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma cell line, ChaGo K1 (ATCC: HTB 168) with a MMTV-GRE-LacZ reporter construct. The generated cell line allows for identification of compounds showing agonist activity at the human glucocorticoid receptor (GR) via induction of LacZ gene expression. Ligand-activated GR binds to the Glucocorticoid Response Element (GRE) in the promoter of the LacZ gene and transcription is initiated. The resulting beta-galactosidase activity is measured through a colour reaction (change in absorbance).Cryo-preserved ChagoK1 18:7:2 s4/GRE cells were suspended in RPMI medium with 10% FBS, 1% NEAA and 1% sodium pyruvate, and seeded as 50000 cells/200 ul/well in 96-well plates and cultured at 37° C. with 5% CO2 and 95% humidity for 24 hours. 1 μl compound was added at different concentrations to the cells and incubated for another 24 hours. Cells were washed once in PBS and lysed with 50 μl of 0.1% Triton-X for 10 min at room temperature. 40 μl of reaction mixture (2.5 mM MgCl2, 0.1 M β-mercapto ethanol, 1.7 mg/ml ONPG and 42.5 mM sodium phosphate, pH 7.5), was added to each well and kept at 37° C. for 60 min. The reaction was then terminated by addition of 100 μl stop solution (300 mM glycine, 15 mM EDTA, pH 11.3, adjusted with NaOH). The plates were measured at 420 nm for absorbance in a SpectraMax reader (Molecular Device).The relative efficacy (% effect) of a compound is calculated based on the full agonist effect of dexamethasone: % Effect=((Sample abs−min abs)/(max abs−min abs))×100To calculate EC50, max, min and slope factor for each compound, a concentration response curve is fitted by plotting % Effect versus compound concentration using the 4 parameter logistic equation: y=A+(B−A)/(1+((10C)/x)D)Where A=min Y, B=max Y, C=log EC50 and D=Slope factor.
Measurement: EC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.99, ALogP 5.29, HBA 6, HBD 1, PSA 78.15, QED 0.34
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccc(C(=O)O)cc1
InChIKey: CHZNADRELRZCFY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 95070 nM (pChEMBL 4.019999980926514)
Descriptors: MW 347.37, ALogP 2.86, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1
InChIKey: IHPVPRLAGOWASK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.53, ALogP 4.29, HBA 4, HBD 0, PSA 77.3, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc(C(N)=O)cc2)cc1
InChIKey: IEAXBVSNCYFJBI-CIAFOILYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.4, ALogP 2.85, HBA 3, HBD 2, PSA 84.55, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: HAIANVFPDPKFTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.6, ALogP 4.93, HBA 6, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(C#N)cn3)cs2)CO1
InChIKey: TYNXFCODUDWTAD-RSNWOKGLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 414.52, ALogP 2.34, HBA 9, HBD 2, PSA 126.28, QED 0.79
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CC(=O)O)CC1C1CC1
InChIKey: XMMXYNUZMFRSPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 3.47, HBA 3, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: LBIPJQHFIZPQHA-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 1.52, HBA 8, HBD 1, PSA 111.3, QED 0.81
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CGLOJKDYHQYEQJ-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.43, ALogP 5.02, HBA 5, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccc(CCC(=O)O)cc3)o2)c1
InChIKey: VALUMKQQQXLNRL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.4, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.64