lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: DBWHYQNCIJRXTL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.57, ALogP 6.36, HBA 5, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): O=C(CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIKey: SHMVQUBOIWEEIQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 411.53, ALogP 5.96, HBA 5, HBD 0, PSA 55.74, QED 0.2
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIKey: JUJYLMOJEZTNIG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.91, ALogP 6.15, HBA 4, HBD 0, PSA 38.67, QED 0.38
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(OC)cc1
InChIKey: ULCQDHXPTVDYOI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.57, ALogP 5.69, HBA 6, HBD 0, PSA 57.01, QED 0.17
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIKey: ZRAILPBBQPCDMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 370.48, ALogP 5.72, HBA 3, HBD 1, PSA 45.75, QED 0.35
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)nn1)c1ccccc1
InChIKey: ZPJDRHCPQDOETA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 307.38, ALogP 3.51, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1
InChIKey: JRWXGTWLEIWCED-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.98, ALogP 4.74, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1
InChIKey: FPMDABHYTXKVGL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.56, ALogP 3.79, HBA 8, HBD 2, PSA 90.3, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1
InChIKey: UROQDMPOMGXLPL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.56, ALogP 4.39, HBA 6, HBD 2, PSA 71.84, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)cc1
InChIKey: OZQJLMLATBINNE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.57, ALogP 3.95, HBA 8, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)cc1
InChIKey: ZURNYLLJOFOMBP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.56, ALogP 4.57, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(C)cc1
InChIKey: IRJDZKVQPLBCAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.54, ALogP 4.81, HBA 6, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1
InChIKey: XXKVJZOVCLFYCM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 2, PSA 71.84, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NCc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: LEKPTYYMYWEEIB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 435, ALogP 6.44, HBA 5, HBD 1, PSA 42.74, QED 0.34
Compound (SMILES): C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C
InChIKey: QHXGETZDHJJODB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.57, ALogP 4.73, HBA 6, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1
InChIKey: UZGUNUFCHWCRCD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 471.63, ALogP 5.84, HBA 6, HBD 2, PSA 71.84, QED 0.32
Compound (SMILES): CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: SGEGUTQDQLVQKS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 468.54, ALogP 3.48, HBA 8, HBD 2, PSA 132.05, QED 0.28
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C
InChIKey: JADBHKXIBGVIKO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.49, ALogP 2.94, HBA 8, HBD 2, PSA 132.05, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C
InChIKey: AVGWJNYCRDILBD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 498.57, ALogP 3.07, HBA 9, HBD 2, PSA 141.28, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C
InChIKey: JVMNXHROEYYJNJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.55, ALogP 4.2, HBA 8, HBD 1, PSA 102.95, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C
InChIKey: KQPNNSYSJTXPFR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.46, ALogP 3.35, HBA 7, HBD 1, PSA 102.95, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2C)n1C
InChIKey: PVLYDGVVMMUIGQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.46, ALogP 3.74, HBA 7, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): Cc1ccc(N2CCn3c(SCC(=O)Nc4cc(C)ccc4C)nnc32)cc1
InChIKey: KDJOOZXODHRRHF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.52, ALogP 4.09, HBA 6, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C
InChIKey: KCHVIXMPUSFWTN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.92, ALogP 4.03, HBA 8, HBD 2, PSA 114.98, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)nc2-c2ccc(OC)cc2)cc1
InChIKey: DQBUKJYBZYAJSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.64, ALogP 6.77, HBA 7, HBD 0, PSA 74.2, QED 0.16
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C
InChIKey: WAPDTPUXKPBRHS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.53, ALogP 3.99, HBA 8, HBD 2, PSA 114.98, QED 0.31
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIKey: IMCULZLDMUOSGK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.86, ALogP 4.65, HBA 4, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)ccc1OCCCC#N
InChIKey: YOQGRTLMSXKKJZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.45, ALogP 5.44, HBA 5, HBD 1, PSA 92.44, QED 0.32
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIKey: OIYNIULYIODNSU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.42, ALogP 5.58, HBA 5, HBD 1, PSA 98.27, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2C1c1ccccc1Cl
InChIKey: TZMXXBNAGWGOMD-XKZIYDEJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 583.45, ALogP 5.06, HBA 8, HBD 1, PSA 111.1, QED 0.32
Compound (SMILES): Clc1ccc(/C=C/c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc4ccccc4c23)cc1
InChIKey: CIOXBDFHBJODCS-JLHYYAGUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468, ALogP 9.55, HBA 1, HBD 0, PSA 12.89, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1
InChIKey: OLHCYOVBQYJEIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.58, ALogP 5.38, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1
InChIKey: OWUYAKXOEONUBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP production after 45 mins by TR-FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.58, ALogP 5.08, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIKey: HNBCLYRQPDYRSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441, ALogP 5.73, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(C2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-PDQYLBCOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as increase in forskolin-stimulated cAMP production after 45 mins by TR-FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NWZMVWNSQIBDMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.62, ALogP 5.27, HBA 3, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccc(N(CC)CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GSZHWDHXBKOTRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 493.72, ALogP 6.08, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HQTFIXIGVHWIOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.04, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HCKDGPMOANNHMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.48, ALogP 6.54, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QSYJQQBEKFPBTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.58, ALogP 5.37, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(CN(CC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: TVKFBBFTWFSSOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.64, ALogP 5.61, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DOWDHAPVKJQUKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.56, ALogP 4.83, HBA 4, HBD 0, PSA 53.76, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VSOOECPINLTQAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.62, ALogP 5.29, HBA 4, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NRQZKQDCFMTUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP production after 45 mins by TR-FRET assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HUMIWYMGKVOYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.62, ALogP 5.36, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JDRCDVZZIVLMMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.61, ALogP 5, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SPOADXIYHPOBHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.59, ALogP 4.97, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): C=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WCIURNCHFIBBPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.53, ALogP 4.22, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: TUMVRWAIIYSROD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP production after 45 mins by TR-FRET assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 424.57, ALogP 4.94, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: RJGQTAJDZYVVIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.62, ALogP 6.05, HBA 3, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: SLKSBTBCUUFNIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.55, ALogP 4.53, HBA 5, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: RUHWKBFHCCZIQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.61, ALogP 5.64, HBA 4, HBD 0, PSA 53.76, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZAWKJKUJHNYFAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 430.61, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: MBPQEOSRDRLVBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.67, ALogP 6.18, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MBEJBOCHGXPBEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP production after 45 mins by TR-FRET assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.61, ALogP 4.7, HBA 6, HBD 0, PSA 62.74, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1
InChIKey: ADUDEHJBFSTYEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.54, ALogP 4.45, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: ZHEMNKYMLLOQIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 491.48, ALogP 5.67, HBA 3, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N3CCCCC3)cc2)cc1
InChIKey: SGWQQLRAZYJWBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.61, ALogP 5.38, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(OC(C)C)cc2)cc1
InChIKey: FEWVUZDMZMODDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.55, ALogP 5.17, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HJGLIOGQYDVRNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.52, ALogP 4.78, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): CCCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QXIPQXZCVLXJCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.55, ALogP 5.34, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): C=CCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: BWFBBNSMRNYSMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.54, ALogP 5.11, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): CCCCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XTTWLISALSYABX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.58, ALogP 5.73, HBA 2, HBD 0, PSA 37.38, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(C)C)cc2)cc1
InChIKey: YYNQUUVOTKLCBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.55, ALogP 5.51, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: FLMDWYWUDLNEMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.53, ALogP 5.74, HBA 2, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1
InChIKey: LYYHNTHHOBIREI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.59, ALogP 5.07, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: YKMOKNGXGVSTSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.01, ALogP 5.58, HBA 3, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: AMOGWGAQMCOLMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GTNUGYDKEXIIAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.57, ALogP 4.92, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: YCXVEPJQXRAATI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.62, ALogP 4.88, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: HGJIZKBPLUWBIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.65, ALogP 6.05, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JVGQUBQKBOAEDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.59, ALogP 4.93, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: OTPNJRJWAUMUJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.65, ALogP 5.71, HBA 4, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LNBDEDDXCNVFLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.56, ALogP 5.82, HBA 4, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: OXFTXKWJAVZDDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.63, ALogP 6.08, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: QTWPRAMUEQABCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.67, ALogP 6.59, HBA 3, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OVRJHKGJQSEERX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.47, ALogP 3.32, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIKey: HRLPIXNETYNNCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.5, ALogP 4.43, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JCWSHTMGPCJHIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.59, ALogP 5.23, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IYVOIMUFHBGJCC-OXHNDVHRSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1341.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MLIRNYDPGUFOBG-KOQIBWAZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1369.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: KMYMDKXVTATPKJ-ROIONWTGSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1353.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: YUOOYSZZFRIQTF-UYPGKTKXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1254.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QYWNRLAQYKOFLC-JJJYLCTPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1327.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: WWZYULTXBCYKDI-GBZWJNKPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1385.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: XTJCFCBLCSDGMU-MHCUYKHJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1277.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GERHXZONWNKXBJ-HCKCVTJTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1343.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: UQTUHGNRLFQIGS-UIIRHQJHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1383.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NFVRYEGQSVUDBF-GBZWJNKPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1385.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: DGHNSFDUAVXLLZ-JHTFFKOFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1353.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: YAXGJPUBKMLWJO-MHCUYKHJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1277.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: KNIOUYSPRAGJNI-HCKCVTJTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1284.44
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCC(=O)Nc4cccc(-c5ccc6c(c5)COC6(CCCN(C)C)c5ccc(F)cc5)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YCPGWXQYWPBVKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]dopamine uptake at human NET expressed in COS7 cells after 5 mins by beta-counting
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1115.4
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4[C@@H]5CC[C@@H]4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-NUSMLGSUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]dopamine uptake at human NET expressed in COS7 cells after 5 mins by beta-counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1011.1
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccc4ccccc4c3)n2)cc1
InChIKey: CZBNBNMWMXVDGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3nn(-c4ccc(S(N)(=O)=O)cc4)cc3CO)ccc2c1
InChIKey: RDNRSNVCVXUCII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2CO)cc1
InChIKey: KCFTVGHUMTYSSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76