lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: AFHDVSQBDWGAQU-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain (amino acids 100 to 262) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 2.25, HBA 6, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: YBTXAIOMVIXCOD-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain (amino acids 100 to 262) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.02, ALogP 3, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIKey: CBBFRJXEYNSBNX-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(F)c3)C2)CC1
InChIKey: OYZLCGDWJHDELT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.46, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIKey: CNCZYARBRUPEET-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIKey: IJQXDFSCRFNWAM-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.45, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIKey: JKJPQSZAVSDSPV-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCCC3)C2)CC1
InChIKey: NWXCHPFLJBTGEW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 2.77, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccs3)C2)CC1
InChIKey: NQGIVGGFNIKUAD-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.56, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIKey: PJYBLQXVAYMXHC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)CC1
InChIKey: VSYRZNVEBYAZBF-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 3.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCC3)C2)CC1
InChIKey: NTSQDFWSCSUPSQ-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RJXBLUZDTDSCBC-ZZGUJYOASA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97696
Assay: Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) by SPR analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 825.55, ALogP -0.94, HBA 14, HBD 12, PSA 366.73, QED 0.04
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1P1 receptor expressed in HEK293 cells after 2 hrs by beta-arrestin assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): COc1cccc(C(O)(COc2ccccc2C)CN2CCN(C)CC2)c1
InChIKey: VXPILWLRLIZERK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.49, ALogP 2.52, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1121.53
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1155.5
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.76, ALogP 4.44, HBA 9, HBD 1, PSA 93.98, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIKey: JHFYQTLWYXLJOH-IESGLXGPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHO cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 691.79, ALogP 4.36, HBA 7, HBD 3, PSA 150.14, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in human platelet membranes
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): COC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: IBQCEFHVBCTAEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.5, ALogP 5.82, HBA 4, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC(=O)OCc1ccccc1
InChIKey: FFUHUSUCAHPSSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.45, ALogP 5.43, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C)C(=O)OCc1ccccc1
InChIKey: AQKVICADZXSAOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CC1
InChIKey: SLFGXMKUSRPNKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.51, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCC1
InChIKey: JBIYMJVQXSFADE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.54, ALogP 6.7, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCCC1
InChIKey: KBLKZJHMCGXNOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 541.57, ALogP 7.09, HBA 4, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1Cl
InChIKey: VHGHPLQTOQCXDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cccc(Cl)c1
InChIKey: BHYBTRWSAUXYRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: TYUSYDPHZJTEEU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 570.39, ALogP 7.47, HBA 4, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1
InChIKey: WEBVJLRYLNGCSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.49, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(F)cc(F)c1
InChIKey: VMLHCXLWBFDKDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human prostanoid DP2 receptor in human whole bood assessed as eosinophil shape change preincubated for 15 mins before addition of PGD2 measured after 5 mins by FACS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.48, ALogP 6.45, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: PGCKDCUFJMOFOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human DRD2 short receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1138.51
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: GWFJXAOTVGORMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.63, ALogP 4.05, HBA 5, HBD 0, PSA 56.33, QED 0.44
Compound (SMILES): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: TVBQOTAVNLLBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.6, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCC2
InChIKey: KEPWYKBQWJYLMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCC2
InChIKey: VRGOOLXPHWCIIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 339.44, ALogP 5.15, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCC4)cc1
InChIKey: WBYXOCICGJQRPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: REUHDVMAKJBPJL-AATRIKPKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at Ah receptor in genetically engineered mouse cells expressing firefly luciferase gene by CALUX transactivational assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at Ah receptor in genetically engineered mouse cells expressing firefly luciferase gene by CALUX transactivational assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at Ah receptor in genetically engineered mouse cells expressing firefly luciferase gene by CALUX transactivational assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: VKDAIIWEJXICLA-AATRIKPKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at Ah receptor in genetically engineered mouse cells expressing firefly luciferase gene by CALUX transactivational assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCC2
InChIKey: RWPNPBZHXLMADD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.77, ALogP 4.61, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)oc2nc3c(c(N)c12)CCCC3
InChIKey: UOYVNQPKSGWCET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay in presence of bovine serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.78, ALogP 4.48, HBA 4, HBD 1, PSA 75.84, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: GNPDPVRNDGWPFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.29, ALogP 1.2, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: VZVYQSHBWJSSJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: QABDXILHNKXIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 25360 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccnc1
InChIKey: PIJWTGYZAHWUSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccnc2)cc1
InChIKey: WCMNIGILCBJFMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant His-tagged EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 24830 nM (pChEMBL 4.610000133514404)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: SNUSJXVHYIVGOS-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 865.06, ALogP 1.8, HBA 10, HBD 10, PSA 296.57, QED 0.02
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: KIFVNEIUOPEMEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.28, ALogP 3.16, HBA 4, HBD 0, PSA 72.8, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBVQMNKAEKZCID-FDISYFBBSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Inhibition of mouse Nav1.6 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1163.31
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: PGQZEUKITDGNDJ-UHFFFAOYSA-N
Target: DNA-directed DNA/RNA polymerase mu (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP87
Assay: Inhibition of His-tagged human DNA polymerase mu using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.46, ALogP 5.45, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: TUNHCPZKNYPWTH-KTKRTIGZSA-N
Target: DNA-directed DNA/RNA polymerase mu (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP87
Assay: Inhibition of His-tagged human DNA polymerase mu using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 438.61, ALogP 7.56, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: QUIIIYITNGOFEI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.36, ALogP 2.56, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CSc4nc5ccccc5s4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: BUVFTSTVRIDNOZ-YQSLAPMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 529.7, ALogP 5.28, HBA 7, HBD 2, PSA 87.49, QED 0.52
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: APMXINIHAJAOIT-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.71, ALogP 5.31, HBA 7, HBD 2, PSA 87.49, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: LDEMFGNHMOFJQZ-WLUKJSDMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 559.7, ALogP 5.25, HBA 7, HBD 2, PSA 87.49, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: RLIGQDKHTNJSHJ-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 558.17, ALogP 5.57, HBA 7, HBD 2, PSA 87.49, QED 0.38
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CSc2nc3ccccc3s2)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PILPRGVTTUPTOM-LQQABZQISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: YXULGEGYBDDAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: NXZKZLXMMCDKMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cnc2ccccc2c1
InChIKey: DKNQSBIPPCOEBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ncccc2c1
InChIKey: CDHGKXYCTQRNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12
InChIKey: ZYPBXZBFNWMVPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1cnc2ccccc2c1
InChIKey: KNXYPLSGYHZXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1ccc2cccnc2c1
InChIKey: PXJKEKFBLZNFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: ZLVCIHHQVPNAGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.62, ALogP 3.47, HBA 6, HBD 0, PSA 65.98, QED 0.48
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: ABMOEXQUVMIFAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: AWWHYCGNIZANRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: NFWYKNZYWPLWFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.66, ALogP 4.93, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
InChIKey: LROYLZZPNSRGAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed as inhibition of PGD2-induced [35S]GTPgamma binding by liquid scintillation counting
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIKey: FMDLAZKDTJFMNF-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 603.76, ALogP 6.43, HBA 9, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIKey: PDLCIHCFWCWZDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.41, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: BVKCMKBKPMUHOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: PNYMKZXVOIBSMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 4.21, HBA 5, HBD 2, PSA 88.4, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O
InChIKey: KQHIXPPVIKOOLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.5, ALogP 3.9, HBA 5, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: OLADFXRHWWGOMN-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.4, ALogP 2.47, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIKey: KTXVIHVCQVKSMA-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human H3R expressed in CHO cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.46, ALogP 4.07, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
InChIKey: XCKWZWHQTKSVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19-mediated (S)-mephenytoin 4'-hydroxylation in human liver microsomes by LCMS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.49, ALogP 3.4, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(O)cc1c23
InChIKey: YIFJSIDSHVJPGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 247.25, ALogP 3.15, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: XWVBMZVJXIOASZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 182.22, ALogP 0.44, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3C2)cc1
InChIKey: HVAOBNHIUWEPBC-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.29, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): COC1=NOC2(CCCN(C)C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KCZUBBDTCVRYQR-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.56
Compound (SMILES): C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIKey: PQUGQSUMHSDWPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 245.35, ALogP 2.42, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): COC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JYSZNIAIHWXQSJ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.57
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(CCCNC3)C2)cc1
InChIKey: DQEIPONWXQRCDK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.28, ALogP 1.93, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: QFQUBMNSUVCILE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.89, ALogP 3.7, HBA 4, HBD 1, PSA 80.67, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: FLVRGQWJTKWGBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 410.85, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.58