lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1C[N+](C)(C)CC2.O=C[O-]
InChIKey: RZPLIGOHOVPJCY-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10His-tagged factor Xa (24 to 488 residues) expressed in baculovirus derived insect sf21 cells using fluorogenic Mca-RPKPVE-Nval-WRK(Dnp)-NH2 peptide as substrate by fluorescence based assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 2481.92
Compound (SMILES): CC(=O)Nc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: LVPQLHGFEFJVIY-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 327.41, ALogP 4.44, HBA 1, HBD 1, PSA 32.98, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OC(C)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: UZVJOECYWIIAAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.8, ALogP 6.46, HBA 7, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): CN1CCCC(OCc2cccnc2)C1
InChIKey: ICELNYAJAJVNKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 206.29, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LWTGCDBTARLXAS-IXDOHACOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 7473 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.46, ALogP 0.8, HBA 5, HBD 5, PSA 155.74, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nccn2cc(-c3ccccc3)nc12
InChIKey: QXKHLCPMWPHNFR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP production by [3H]cAMP competition binding based scintillation counting method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.46, ALogP 4.88, HBA 5, HBD 0, PSA 67.57, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cncc(F)c2)cc1
InChIKey: BWZFJWNYKNMGPW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.46, ALogP 3.54, HBA 4, HBD 4, PSA 92.07, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): C[n+]1c2ccccc2c(-c2cccs2)c2ccccc21.F[B-](F)(F)F
InChIKey: ZAFVQDWBFZDZMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 276.38, ALogP 4.55, HBA 1, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3ccc4ccccc4[n+]3C)cc2)CC1.[I-]
InChIKey: WVZQOHGGHZCQCJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.48, ALogP 3.59, HBA 2, HBD 0, PSA 10.36, QED 0.67
Compound (SMILES): S=c1[nH]c(-c2ccc(Br)cc2)cs1
InChIKey: QNNMMIMBOFCDQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 pre-incubated for 10 mins before L-Trp as substrate addition and measured after 30 mins by colorimetry
Measurement: IC50 = 3451.44 nM (pChEMBL 5.460000038146973)
Descriptors: MW 272.19, ALogP 4.24, HBA 2, HBD 1, PSA 15.79, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: IXEAJSJZACHTSH-FTFYVAQHSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4111.51
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: FJHLPXVADZHKER-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.52, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)cc3)cc2F)ncn1
InChIKey: VGDZXPXCTTZIHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 4.4, HBA 5, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): c1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: QWLUNFMVKJXLSU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.46, ALogP 4.82, HBA 5, HBD 1, PSA 51.97, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)O
InChIKey: VHXMWWCSHXHBEM-HJOGWXRNSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 741.71, ALogP 0.94, HBA 11, HBD 8, PSA 308.69, QED 0.05
Compound (SMILES): Cc1cncc(-c2cc3c(ccn3-c3cccc(N4CCCNCC4)n3)cn2)n1
InChIKey: GFWDUDFEFKZZQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 385.48, ALogP 2.99, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: FPOGDPJUMTZILK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.67, ALogP 6.58, HBA 5, HBD 1, PSA 74.82, QED 0.25
Compound (SMILES): O=C(c1csc(-c2cccc3ccccc23)n1)N1CCOCC1
InChIKey: HTIXDDMASOYJHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)CC3)ccc2c1COC2=O
InChIKey: OTJQQIAODOJEAU-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.55, ALogP 3.35, HBA 7, HBD 1, PSA 89.69, QED 0.72
Compound (SMILES): COc1nn(-c2cncc(C(C)(C)O)c2)c2ccccc12
InChIKey: MXOXOGNZECSPJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 2.66, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccccc1Oc1ccccc1
InChIKey: DUSZVYZJMHSZSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 3.85, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: ZFCKCMYWAFSXOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.54, ALogP 4.06, HBA 5, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nn1
InChIKey: GAXZBRBBFNPQRR-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: HCMVIWOOWCOZRC-DVECYGJZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.56, ALogP 3.6, HBA 7, HBD 3, PSA 120.56, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(C)cc(C)nc12
InChIKey: CIODVEUJHZBFAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.9, ALogP 5.21, HBA 4, HBD 0, PSA 47.26, QED 0.6
Compound (SMILES): CCCC[S@+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-MHZLTWQESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: CKBZPSZPKZSAHS-UEIGIMKUSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.54, ALogP 3.5, HBA 8, HBD 2, PSA 115.53, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)C2)n1
InChIKey: CSRROEXIZXVOPU-HDICACEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.48, ALogP 3.41, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: AEYBMSQMVRKMAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.48, ALogP 0.73, HBA 5, HBD 2, PSA 112.81, QED 0.77
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cccs4)cc3)c2)n1
InChIKey: HUKQVZNTLUXOBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.64, ALogP 5.72, HBA 7, HBD 2, PSA 93.21, QED 0.22
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: KMHZVMJTCPJKKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIKey: ARUZUNLAMRLHGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cell homogenate after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): c1ccc(-c2cnc(NCc3ccco3)n3cncc23)cc1
InChIKey: LLWMRHSBKUBVRZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 290.33, ALogP 3.6, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: BKZGMEJMFVPCSI-SSFZBWIWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1505.87
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCC(CO)CC5)n4)CCC3)cc2)cn1
InChIKey: SIDUHPUQRSHIGO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.49, ALogP 2.79, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: XDWMFWLEUPGXEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.48, ALogP 2.61, HBA 8, HBD 1, PSA 122.86, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIKey: GTHFOYIZMMEGBT-WUXMJOGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 444.51, ALogP 6.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BOGGXPDTHSDHMW-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1233.45
Compound (SMILES): COc1cccc(-c2cc(-n3cc(CNCC(C)C)c4ccccc43)c(C)cn2)c1
InChIKey: KRRYUYQXCUJXNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.54, ALogP 5.76, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): COc1ccc(CNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: JHMQETKRNMIKSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.89, ALogP 5.4, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(Cl)c4)c32)ccc1Cl
InChIKey: NQMLXEBOSYNNOH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 565.9, ALogP 8.88, HBA 4, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): COc1cccc2c1N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: NOUWNNKJXITJIE-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIKey: FHULZJDOOVPBCW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.3, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)[nH]n3)c2cc1OC
InChIKey: IDAIFIZBEJFFJM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 1.82, HBA 7, HBD 3, PSA 105.18, QED 0.67
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: PVGOQRJICUIPTG-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Pseudomonas fluorescens
UniProt: Q84HF5
Assay: Inhibition of Pseudomonas fluorescens KMO expressed in Escherichia coli using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1
InChIKey: HVQXFGHHSFTACS-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 337.43, ALogP 2.56, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): COc1cc(CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: TWJHARJINSWCDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476, ALogP 4.58, HBA 8, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: FIDFOVUHMCYRCF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.79, ALogP 3.39, HBA 6, HBD 0, PSA 97.37, QED 0.51
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: ZPRNQFAEASSANU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.66, ALogP 4.57, HBA 8, HBD 4, PSA 114.1, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NCZUNXHRYUFEDB-FBNOEUQTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1008.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: XEFDEOPEGBOJGG-GVLRDWILSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: HAARGPPSVATRDO-LLDVUADRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2015.52
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(C#N)cc2)CC1
InChIKey: FNYOKLQOHUUYCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.47, ALogP 1.8, HBA 7, HBD 2, PSA 119.21, QED 0.8
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: DCPZNMXHZDMYNE-FMIVXFBMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 287.59 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.55, ALogP 4.47, HBA 8, HBD 2, PSA 108.25, QED 0.14
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@@H](C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-UARRHKHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KOPQLCBHICVJMV-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1070.4
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: DNUBPTFESVGXOU-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.49, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.78
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: KRHFNHTVKDCQGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCCCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: KOVDRHIYPMJOOJ-HSZRJFAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.48, ALogP 4.98, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): COc1cscc1CNCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: WEMPYJIOXISSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): OC1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
InChIKey: JOTKUSGHYJSSQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 456.34, ALogP 4.43, HBA 7, HBD 3, PSA 102.85, QED 0.42
Compound (SMILES): Cc1ccccc1Sc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: GPWGBGCJRQEGFP-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.45, ALogP 4.59, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COc1cc(CCC(=O)O)ccc1-c1ccc2c(C)nn(-c3ccccn3)c2c1
InChIKey: NKHFJCOHWCPRRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.44, ALogP 4.42, HBA 5, HBD 1, PSA 77.24, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@]1(O)CC[C@@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QYOLBCOBEOPTAE-XYTXDKPASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 4, HBA 6, HBD 1, PSA 100.29, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(Br)cc1
InChIKey: SRFIBVCXYDJMPB-ZSOIEALJSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.26, ALogP 4.18, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HFWCYIXWHHYZHT-PMDSDZCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.96, ALogP 3.87, HBA 5, HBD 2, PSA 70, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(N)cc6)cc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIKey: JZNXZGTTWLNODO-MQYQXKOVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 63430 nM (pChEMBL 4.199999809265137)
Descriptors: MW 798.95, ALogP 12.61, HBA 6, HBD 4, PSA 135.18, QED 0.12
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: WYPLTVNNEJMOPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(CC(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: YNNRPWIKQWGSPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 518.59, ALogP 5.3, HBA 6, HBD 1, PSA 80.59, QED 0.39
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: NYSJLTNEFDTVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: RGAQWGCPPCLXIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 308.43, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1
InChIKey: UWGQNVKEQMCXMS-UNMCSNQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.54, ALogP 2.95, HBA 6, HBD 3, PSA 97.5, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1OCc1ccccc1SC(F)(F)F
InChIKey: NDWAYRUARVCIQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 21777 nM (pChEMBL 4.659999847412109)
Descriptors: MW 384.42, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIKey: LNZBKHMXPFCMOB-NIVWZPTPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): CCC(=O)NCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: CTUDBAMAFBXVJK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.6, ALogP 4.72, HBA 7, HBD 3, PSA 127.88, QED 0.26
Compound (SMILES): O=C(CCCCCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: KTYLHDTWWNMYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.48, ALogP 3.84, HBA 6, HBD 3, PSA 108.72, QED 0.25
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21
InChIKey: MDOHBHVKAWMFFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIKey: TUEKTSQDUDFOLZ-AFBMGJRZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of complement factor D in human whole blood assessed as decrease in zymosan-induced AP activation mediated soluble MAC complex formation preincubated for 15 mins followed by zymosan addition measured after 40 mins by ELISA
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 489.43, ALogP 4.36, HBA 4, HBD 3, PSA 109.46, QED 0.48
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc2)nc2ccccc21
InChIKey: KOQGNGRWKBZXFG-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 10151 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.88, ALogP 4.75, HBA 4, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](Sc5ccccn5)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: GLWMJQZKDJBLOZ-DQUFFZNGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.02, ALogP 3.51, HBA 8, HBD 3, PSA 101.27, QED 0.44
Compound (SMILES): CC(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QYPYIXDNCYSWRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.47, ALogP 2.24, HBA 6, HBD 2, PSA 95.42, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccccc2)c1)B(O)O
InChIKey: MLGRIYLSHNIMAH-UIOOFZCWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.41
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1
InChIKey: UVEJVYCOPAJWGV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.54, ALogP 2.35, HBA 9, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NCc3ccc(NC(C)=O)cc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: VYASXJLYVRBHMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.66, ALogP 4.86, HBA 9, HBD 2, PSA 123.8, QED 0.26
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: HXDLNYJHXHCKKU-IFVHXUSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 633.65, ALogP 4.17, HBA 8, HBD 2, PSA 138.01, QED 0.28