lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: LDJRQIYPZSOSRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 602.91, ALogP 7.58, HBA 8, HBD 0, PSA 87.45, QED 0.19
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: IOFYFYDHJRCFEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 623.33, ALogP 7.92, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: PLVJHUDIKYHLGU-ACEFPKFPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 568.68, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.24
Compound (SMILES): CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: YCELWYOPQGUTDN-ACEFPKFPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 568.68, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.25
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCC4CC4)cc3)C2)cc1
InChIKey: BRQVGSTYYOHAJE-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 580.69, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.23
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C2)cc1
InChIKey: HOTHCRDGQDBOOH-AUPVMFHISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 602.7, ALogP 4.64, HBA 6, HBD 5, PSA 146.59, QED 0.18
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)C2)cc1
InChIKey: OXONULSFJHQURN-STJUJJKNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 616.72, ALogP 4.32, HBA 6, HBD 5, PSA 146.59, QED 0.17
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: CVDCILQPWZQPLG-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 582.71, ALogP 3.87, HBA 6, HBD 4, PSA 137.8, QED 0.27
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1
InChIKey: FHUAGMIMNACXJX-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 596.69, ALogP 2.86, HBA 7, HBD 4, PSA 147.03, QED 0.3
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: HOWZJLASEFUNIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: SZMMDBAEOIFVNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: YYFWUVQKYICWEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: XWZNKQSARMNAJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FNIWYWIHLOTVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.01, ALogP 3.47, HBA 5, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: JZVFJDZBLUFKCA-FXIAWGAOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): C=Cc1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: WJBWDHCGIKSMMX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.56, ALogP 3.57, HBA 5, HBD 2, PSA 113.55, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/C#N)s1)n2CCC(N)=O
InChIKey: OAECTEGCLUMMAV-VMPITWQZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 498.57, ALogP 3.46, HBA 6, HBD 2, PSA 137.34, QED 0.38
Compound (SMILES): COC(=O)/C=C/c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: TXZJMLIZASNMPH-JLHYYAGUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.59, ALogP 3.11, HBA 7, HBD 2, PSA 139.85, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: ZOWBFTGCXGCEGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-n2nc(C)cc2C)n1
InChIKey: OPNAWTWHKNBYIX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 307.36, ALogP 2.9, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CC(=O)Nc1cc(-c2cccnc2)nc(-n2nc(C)cc2C)n1
InChIKey: LTWAUSKVHLPSOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.35, ALogP 2.3, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2ccncc2)nc(-n2nc(C)cc2C)n1
InChIKey: KUMYJQZMYWIEHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.35, ALogP 2.3, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: QTJDEJXKPAATAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F
InChIKey: MHSIRMSFRHMBDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCC1CCCCC1
InChIKey: WKXIZVSDLMORMY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.45, ALogP 2.73, HBA 3, HBD 4, PSA 93.66, QED 0.34
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](CC(C(F)(F)F)C(F)(F)F)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: PMBFDMIMPGLUBI-BDKUGTEVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 3447.7
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)CNC(=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](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](C)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: RMEGNLGKDABGII-VGRDSOSGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3446.72
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](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)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: MPDHKCCXYPNZRH-PLBPPWJTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 374.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 3539.69
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)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)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: ZUTBGXOOYSSRBU-XMVIYFJXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 3461.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)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](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(=O)O)C(C)C
InChIKey: OGMRMKHIIIHCJS-USUATIKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 3372.59
Compound (SMILES): CC(C)C[C@H](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](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)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: MITKXBCMIRKGAI-WYFSMUMTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 3405.62
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](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(F)(F)F)C(F)(F)F)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: OAZDXEPAWVSOPF-DPJLHAISSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3405.62
Compound (SMILES): CS(=O)(=O)Oc1ccc(CCCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: BZGGPIUEBLFMLY-UWUNEBHHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by transactivation assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.49, ALogP 2.98, HBA 6, HBD 1, PSA 99.13, QED 0.48
Compound (SMILES): Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: VPPWLGZCJWTMGW-CCQIZPNASA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 581.72, ALogP 3.01, HBA 7, HBD 3, PSA 130.61, QED 0.2
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3)s1)n2CCC(N)=O
InChIKey: JEDOYASWEYRMNO-WYMLVPIESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 549.66, ALogP 5.09, HBA 5, HBD 2, PSA 113.55, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccn3)s1)n2CCC(N)=O
InChIKey: BRNRCSOSJKNQDM-ZRDIBKRKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccnc3)s1)n2CCC(N)=O
InChIKey: XZJFODDAAMKPAO-PKNBQFBNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: TWPKWYDANODGCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 324.34, ALogP 2.01, HBA 7, HBD 2, PSA 105.82, QED 0.76
Compound (SMILES): COCCOc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: LHFROBFAPLSYRB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.42, ALogP 2.32, HBA 8, HBD 1, PSA 104.05, QED 0.63
Compound (SMILES): COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: CYCJQENBXNRINR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 423.48, ALogP 1.62, HBA 9, HBD 1, PSA 107.29, QED 0.64
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: SULDHGUMUNQJLE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 434.54, ALogP 3.9, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): NC(=O)OCCN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: RMXFQZCSLVEMPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 387.48, ALogP 1.53, HBA 6, HBD 2, PSA 96.59, QED 0.81
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccncc3)s1)n2CCC(N)=O
InChIKey: LOVYOVWDBZNEMK-VQHVLOKHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): COc1ccccc1/C=C/c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: BZRXHTKYDDKURR-WYMLVPIESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1cccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1
InChIKey: XNWNYOMMFGHUSP-ACCUITESSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1
InChIKey: WZSMWQDFBNKCKK-GXDHUFHOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3C(F)(F)F)s1)n2CCC(N)=O
InChIKey: NJRJGBUJDGGQDQ-ACCUITESSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O
InChIKey: NXQLBKKBIAWXOK-ZRDIBKRKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(C(F)(F)F)cc3)s1)n2CCC(N)=O
InChIKey: CRDKYUCJRCSUIO-UKTHLTGXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O
InChIKey: GGBDCAWRVMVBPG-ACCUITESSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O
InChIKey: XPIBLFKCFTWPNY-ZRDIBKRKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O
InChIKey: AKGWEJVJZZONQM-ZRDIBKRKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 594.65, ALogP 5, HBA 7, HBD 2, PSA 156.69, QED 0.18
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(O)cc3)s1)n2CCC(N)=O
InChIKey: XXNTWFWDYGENJC-UKTHLTGXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 565.66, ALogP 4.8, HBA 6, HBD 3, PSA 133.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cnccn3)s1)n2CCC(N)=O
InChIKey: HEGINKBXNHNCBA-VQHVLOKHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.63, ALogP 3.88, HBA 7, HBD 2, PSA 139.33, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
InChIKey: WJBUFDKGSWMSRI-SDNWHVSQSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.62, ALogP 3.75, HBA 7, HBD 2, PSA 131.37, QED 0.31
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: IXMNYLMWWGRTJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.4, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: OIGKTTFTKCPYQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 2.53, HBA 8, HBD 1, PSA 104.05, QED 0.77
Compound (SMILES): CCOC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LZPFERLGKNQAQE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.4, ALogP 2.92, HBA 8, HBD 1, PSA 104.05, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cc(N3CCOCC3)ccn2)nc(-n2nc(C)cc2C)n1
InChIKey: IGPZAROLAAZMAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: CPUAZCHEZPJRLH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIKey: XTLNRTXUFUFOCB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.41, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC
InChIKey: RUWQDQCSWXDKCM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 452.53, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC
InChIKey: RDXCKOPSQQRRED-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 470.52, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: CQYAVXIHIFJOCO-VQHVLOKHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 539.62, ALogP 3.82, HBA 6, HBD 3, PSA 142.23, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O
InChIKey: OSXNSJYAHZGKMH-ZRDIBKRKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 565.66, ALogP 4.07, HBA 7, HBD 3, PSA 152.46, QED 0.26
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIKey: PGENIWTWTKBDBN-FMIVXFBMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.65, ALogP 3.47, HBA 8, HBD 3, PSA 165.35, QED 0.26
Compound (SMILES): C=C(C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: GFQUVJBKDRURHN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 3.96, HBA 5, HBD 2, PSA 113.55, QED 0.41
Compound (SMILES): C/C(=C\C#N)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: CVIBKQQGYYKXTR-SFQUDFHCSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.6, ALogP 3.85, HBA 6, HBD 2, PSA 137.34, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2ccnc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: SSWHPIYEHLSRFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: ONJXHXVTYOPVIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N)n2)nc(-n2nc(C)cc2C)n1
InChIKey: IJOJVQBWEGAGTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 323.36, ALogP 1.88, HBA 7, HBD 2, PSA 111.61, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1
InChIKey: PZIMFNJQILPVJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: FKWNFEDFTOOVQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 377.45, ALogP 2.9, HBA 7, HBD 1, PSA 88.83, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIKey: FIMWAKPEWMTONO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 purified from HEK293 cells by Western blot
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.85, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 purified from HEK293 cells by Western blot
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 purified from HEK293 cells by Western blot
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 purified from HEK293 cells by Western blot
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: OMJUQONVNINAJG-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.68, ALogP 6.05, HBA 4, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: VVOQENFAZBJUSR-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.7, ALogP 6.44, HBA 4, HBD 2, PSA 78.09, QED 0.26
Compound (SMILES): COc1ccc(C/C=C(\C)CCC(=O)O)cc1-c1cnco1
InChIKey: XXQQBVWZRNLYQX-KGVSQERTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.34, ALogP 3.7, HBA 4, HBD 1, PSA 72.56, QED 0.79
Compound (SMILES): COc1cc(C/C=C(\C)CCC(=O)O)ccc1-c1cnco1
InChIKey: RUQFCLKDOPFZEG-KGVSQERTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 301.34, ALogP 3.7, HBA 4, HBD 1, PSA 72.56, QED 0.79
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1446.12
Compound (SMILES): CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIKey: YACHGFWEQXFSBS-XYERBDPFSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization competition binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.74, ALogP 6.78, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: HOOQLZPFGONGJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.43, ALogP 3.87, HBA 8, HBD 1, PSA 82.8, QED 0.53
Compound (SMILES): COC(=O)/C=C(\C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: USQZWDHUDUNEHI-BMRADRMJSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 545.62, ALogP 3.5, HBA 7, HBD 2, PSA 139.85, QED 0.26
Compound (SMILES): C/C(=C\c1ccccc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: WNVUNLDMOCSVGW-XUTLUUPISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.68, ALogP 5.48, HBA 5, HBD 2, PSA 113.55, QED 0.26
Compound (SMILES): C/C(=C\c1cccnc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: RMPKLJSKGHAHCY-LVZFUZTISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): C/C(=C\c1ccncc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: VQYXTTQACQASPG-CZIZESTLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(N)cc3)s1)n2CCC(N)=O
InChIKey: TYYQKQJBZPGYOQ-UKTHLTGXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIKey: PZGLSVDHBUNPKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 396.39, ALogP 3.45, HBA 5, HBD 1, PSA 72.19, QED 0.73
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WICOHTJHTHQKDJ-HKMMODACSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 626.57, ALogP 3.04, HBA 11, HBD 1, PSA 181.48, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: JOXNJVPEQQKBIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.48, ALogP 3.29, HBA 7, HBD 1, PSA 88.83, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: KWQQYOALARJKSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.48, ALogP 2.53, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): COCCN(C)c1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)n1
InChIKey: DYRFUYFXUGUOIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.47, ALogP 2.38, HBA 8, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1
InChIKey: BMXDSXPQVASKNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.52, ALogP 2.85, HBA 6, HBD 3, PSA 103.59, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: DZVLJOBRBUAXRO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.75, ALogP 4.08, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(c1ncc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: CXLHFLUJPHMEHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.3, ALogP 3.09, HBA 4, HBD 0, PSA 50.27, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(\C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(-c2cnco2)c(OC)c1C
InChIKey: UVEAFVBGYJCHRB-LFYBBSHMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.02, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(/C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-QCDXTXTGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74