lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(C)C2=O)c1
InChIKey: VYOHMKLTWNCCJC-GSDHBNRESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 544.64, ALogP 2.67, HBA 5, HBD 3, PSA 101.98, QED 0.4
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIKey: JYVUQBFGPOGZEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1
InChIKey: KIEVJKCKQLQTJL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIKey: QJIFXKOIKACWEI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CC(C)SC(=N)N
InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.4
Compound (SMILES): CCCSC(=N)N
InChIKey: JKHAGQZCIAFTOX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)SCc1ccccc1
InChIKey: GTRLQRHWPXEBLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(C)cc3C(C)=O)c2cc1OC
InChIKey: LKJLYSUFCYXICG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 by filter binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.38, ALogP 4.56, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): Cc1cc2c(Nc3ccccn3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: MSMXNTQZGDNYDB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 416.53, ALogP 3.57, HBA 7, HBD 1, PSA 77.31, QED 0.59
Compound (SMILES): Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1
InChIKey: KEVHVTUNSXEPEA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.65, ALogP 5.09, HBA 8, HBD 1, PSA 77.31, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CCC)C2=O)c1
InChIKey: GKMLMHBHJMGYTA-KCHLEUMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.7, ALogP 3.45, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC(C)C)C2=O)c1
InChIKey: MFNFQRPIVDERMP-AWCRTANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.72, ALogP 3.69, HBA 5, HBD 3, PSA 101.98, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC3CC3)C2=O)c1
InChIKey: LLQTWWDGVVLDQH-AWCRTANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 584.71, ALogP 3.45, HBA 5, HBD 3, PSA 101.98, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3OC)C2=O)c1
InChIKey: CKFFGTGIMRKKOF-RGRQWMLTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 650.77, ALogP 4.25, HBA 6, HBD 3, PSA 111.21, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3C#N)CCN2)c1
InChIKey: POYUANYEOGKNNG-GMTSZFNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 631.77, ALogP 4.58, HBA 6, HBD 3, PSA 108.7, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3Cl)CCN2)c1
InChIKey: SMSFWZXSHBFRDJ-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 641.2, ALogP 5.36, HBA 5, HBD 3, PSA 84.91, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(c3ccccc3)CCN2)c1
InChIKey: ILLPSQCCZGTEPM-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 592.73, ALogP 4.72, HBA 5, HBD 3, PSA 84.91, QED 0.28
Compound (SMILES): CN(CCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIKey: LFVJMFQMHNDNDX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.25, ALogP 4.55, HBA 2, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc(NC(C)=O)c4ccccc34)n2)cc(OC)c1OC
InChIKey: HOLKOZRNWNJDFB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 = 20260 nM (pChEMBL 4.690000057220459)
Descriptors: MW 460.49, ALogP 5.15, HBA 8, HBD 2, PSA 103.83, QED 0.37
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CCSC(=N)Nc1ccccc1
InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Cc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: DNSDNANAKINQNB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 570.64, ALogP 5.73, HBA 9, HBD 1, PSA 86.54, QED 0.26
Compound (SMILES): Cc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: CNSPDJCKWOBPKV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 455.57, ALogP 4.05, HBA 7, HBD 2, PSA 93.1, QED 0.41
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: IHIWIJQINPEDTB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 488.62, ALogP 4.48, HBA 9, HBD 1, PSA 86.54, QED 0.36
Compound (SMILES): COc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZNXQFQLJQYSVNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 586.64, ALogP 5.43, HBA 10, HBD 1, PSA 95.77, QED 0.24
Compound (SMILES): Nc1nc(Nc2ccc3[nH]ccc3c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: FIHNNYNOPNUKJK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.44, ALogP 4.55, HBA 4, HBD 4, PSA 95.41, QED 0.37
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1
InChIKey: HLFVKVGHXYAKHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc2c(Oc3cncc(Nc4cccc(-c5cnco5)c4)n3)cccc12
InChIKey: IAHKIERABNTWLV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.46, ALogP 5.78, HBA 7, HBD 2, PSA 102.17, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc(Nc3cccc(-c4cnco4)c3)n2)c2ccccc12
InChIKey: UDBXWYLHHPCQFJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.46, ALogP 5.78, HBA 7, HBD 2, PSA 102.17, QED 0.35
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIKey: BDPBWWCKNLXGPY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.58, ALogP 5.33, HBA 8, HBD 1, PSA 83.3, QED 0.4
Compound (SMILES): N#Cc1cnc2cc(OCCN3CCOCC3)c(O)cc2c1Nc1nc2ccccc2s1
InChIKey: UMOXVCOPICYUNX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 447.52, ALogP 3.88, HBA 9, HBD 2, PSA 103.53, QED 0.46
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCN(C)CC1
InChIKey: JRTQUEQNWQYBSL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.59, ALogP 4.09, HBA 9, HBD 1, PSA 86.54, QED 0.43
Compound (SMILES): COc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: DHGVOMBTMBBIFA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 102.33, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3cc(C)c(C)cc3C(C)=O)c2cc1OC
InChIKey: AAUXGXRHLYYHSO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 by filter binding assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.4, ALogP 4.86, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO
InChIKey: HGHDKUIVPHCCKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.42, ALogP 2.97, HBA 6, HBD 4, PSA 126.57, QED 0.44
Compound (SMILES): CN(C)CC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: CHVUDHLIDGFAMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.49, ALogP 3.54, HBA 6, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1
InChIKey: KNZBNTANJVZDOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 499.48, ALogP 4.42, HBA 6, HBD 3, PSA 119.23, QED 0.35
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-OINPDUSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MDSJFGVEBDSEPI-CYZUTBKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 808.04, ALogP 4.69, HBA 7, HBD 7, PSA 212.74, QED 0.05
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MHIFIDPWHSQGON-ZKZHZIGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 871.95, ALogP -1.47, HBA 12, HBD 11, PSA 305.97, QED 0.05
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JSEDTOFZZLNMQM-LUIGENPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 779.98, ALogP 3.75, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1
InChIKey: OTBVDTOGBXZBSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccncc1
InChIKey: WUBKOFOYQBUNOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2379 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): C#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: LKUSYUYBQDJFNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.39, ALogP 3.61, HBA 5, HBD 3, PSA 106.34, QED 0.54
Compound (SMILES): NCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIKey: NDRBDNKFYLWQEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.43, ALogP 2.94, HBA 6, HBD 4, PSA 132.36, QED 0.44
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: XDWHKNMOKKQICZ-XBFCOCLRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.48, ALogP 2.89, HBA 4, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: QVHZTNDYZCMLFE-SNPRPXQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 353.51, ALogP 2.93, HBA 4, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O
InChIKey: CGPUJSIVRWHBDZ-KBMXLJTQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 367.54, ALogP 3.32, HBA 4, HBD 2, PSA 57.61, QED 0.55
Compound (SMILES): C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-MXSMSXNCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CCC(c1ccc(-c2ccc(O)cc2)cc1)n1ccnc1
InChIKey: LYYLXDSSMORBEQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CC(Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1)c1ccccc1
InChIKey: WKBACBJIPAQRKE-OUKQBFOZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 423.55, ALogP 6.2, HBA 6, HBD 1, PSA 55.11, QED 0.35
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccnc(Nc2ccccc2)n1
InChIKey: BIZISPKHXAZMJW-VAWYXSNFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 5.77, HBA 6, HBD 1, PSA 55.11, QED 0.41
Compound (SMILES): CC(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: VZDFUZNYSXFDFV-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.43, ALogP 3.98, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: SPWBFAGJGSSFNS-MDZDMXLPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.51, ALogP 5.01, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Clc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: INHDZCYGOGPCBM-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 338.82, ALogP 4.68, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)n(C)n3)ccc21
InChIKey: LSBISTWCTQSLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.85, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3cc(-c4ccccc4F)nn3)ccc21
InChIKey: YGLUVTVRMKRTQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.48, ALogP 5.24, HBA 5, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3noc(-c4ccccc4F)n3)ccc21
InChIKey: HCCPCHOTWZKROT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SHQCIBLASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SQHAQQRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: FELJSCWNPQUGGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: HQPSGFHKIRELML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: FSGCXUHPVWVPFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)cc1
InChIKey: MOCJJBLAAWLLDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)cc1
InChIKey: HMAFTAJBGHSKPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: COKDBCCJSNVXKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 377.47, ALogP 4.91, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: LVZLWERZHBFTMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 375.49, ALogP 5.52, HBA 2, HBD 1, PSA 49.93, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1
InChIKey: PHPRYDLGOXSUBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 364.43, ALogP 3.85, HBA 3, HBD 3, PSA 96.18, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2cccc3ccccc23)CC[C@H]1C(=O)O
InChIKey: ZAWBEQGYRDRFPU-BVGQSLNGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 389.54, ALogP 4.04, HBA 4, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: FHNIYFZSHCGBPP-ABBMIVAOSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Antagonist activity against human galectin 9 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.32, ALogP -4.74, HBA 11, HBD 7, PSA 178.53, QED 0.25
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccncn1
InChIKey: MRJKXXDKYLGLRQ-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.38, ALogP 4.02, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: DBYVEERPFTUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.08995 nM (pChEMBL 10.050000190734863)
Descriptors: MW 348.43, ALogP 4.15, HBA 2, HBD 2, PSA 75.95, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: YQFNXPINIXDIAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.44, ALogP 4.91, HBA 2, HBD 1, PSA 49.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: JFRLRVQACQEDEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.42, ALogP 4.29, HBA 2, HBD 2, PSA 75.95, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: OZJQOZVKSQFMHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.87, ALogP 4.8, HBA 2, HBD 2, PSA 75.95, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: TVBPGLLMHWPJSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 382.87, ALogP 4.8, HBA 2, HBD 2, PSA 75.95, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: GHGONOUWVRYFEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: BKVFZJIRCUBYGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.32, ALogP 4.91, HBA 2, HBD 2, PSA 75.95, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: ZSGGGXOVUUUNHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: KLGAEMROZJNCFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: YLZWWUMOLYNALY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: ZXUOLRALFCWKSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.06998 nM (pChEMBL 10.15999984741211)
Descriptors: MW 362.45, ALogP 4.46, HBA 2, HBD 2, PSA 75.95, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: SVICXEVBBOHCKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: HFEZALVFEKQOLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 376.48, ALogP 4.77, HBA 2, HBD 2, PSA 75.95, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: QJXSTPCPFJGXDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.1799 nM (pChEMBL 9.739999771118164)
Descriptors: MW 390.46, ALogP 4.33, HBA 3, HBD 2, PSA 79.03, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccccc3)c2c1
InChIKey: WLEHIXRTLHNISS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 362.45, ALogP 4.46, HBA 2, HBD 2, PSA 75.95, QED 0.56
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c2c1
InChIKey: VFTJNWIPDOVECS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: XWERMGCIBLPASA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: OZKGCBBELCSUAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.32, ALogP 4.91, HBA 2, HBD 2, PSA 75.95, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NO
InChIKey: RMPMGGGCHRCWIU-KBPBESRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 350.42, ALogP 0.56, HBA 4, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): C[C@H](N[C@@H](c1ccccc1)P(=O)(O)O)c1ccccc1.Cl
InChIKey: HSCSVTOVJQRLFR-SBKWZQTDSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.29, ALogP 3.21, HBA 2, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H](N[C@H](c1ccccc1)P(=O)(O)O)c1ccccc1.Cl
InChIKey: HSCSVTOVJQRLFR-YLCXCWDSSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 291.29, ALogP 3.21, HBA 2, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1ccc([C@H](N[C@@H](C)c2ccccc2)P(=O)(O)O)cc1.Cl
InChIKey: ICRHWAQVCACTBE-CVHDTDHSSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 321.31, ALogP 3.22, HBA 3, HBD 3, PSA 78.79, QED 0.71
Compound (SMILES): COc1ccc([C@@H](N[C@H](C)c2ccccc2)P(=O)(O)O)cc1.Cl
InChIKey: ICRHWAQVCACTBE-KKJWGQAZSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 321.31, ALogP 3.22, HBA 3, HBD 3, PSA 78.79, QED 0.71
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCO
InChIKey: WPMWEFXCIYCJSA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.55, ALogP 3.97, HBA 5, HBD 1, PSA 57.15, QED 0.3
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc3ccccc3c2)CC[C@H]1C(=O)O
InChIKey: VXGLPINCJFPBLI-BVGQSLNGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 389.54, ALogP 4.04, HBA 4, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): CC(C)c1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: MGQMBWGOPWCIRN-COXVUDFISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.56, ALogP 4.01, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: SVOJTIVTACYKJC-JLSDUUJJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.59, ALogP 4.05, HBA 4, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: PYESGOUFJMVZTF-MNEFBYGVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.62, ALogP 4.44, HBA 4, HBD 2, PSA 57.61, QED 0.47
Compound (SMILES): Cc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1
InChIKey: OWXUTBHOMWWGRA-SNPRPXQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 353.51, ALogP 3.2, HBA 4, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PKPZITUQXLANSE-AEBMIEDASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 397.38, ALogP -4.6, HBA 11, HBD 7, PSA 187.4, QED 0.23
Compound (SMILES): Nc1ccnc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GRPJMLTWHSMLEL-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1cc(/C=C/c2c(-c3ccccc3)nc3sccn23)ncn1
InChIKey: FIZQADVSPVFTQI-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1nccc(/C=C/c2[nH]ncc2-c2ccccc2)n1
InChIKey: CXIBUVKMLURGQP-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2sccc2-c2ccccc2)n1
InChIKey: LQHASJBHFOZTHA-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3ccccn23)n1
InChIKey: ZUZLMEAXVBJUSB-MDZDMXLPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.36, ALogP 3.54, HBA 5, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N(C)c1ccccc1
InChIKey: CADRNJIFUDEZBB-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 514.63, ALogP 2.61, HBA 5, HBD 3, PSA 115.97, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4Cl)no3)ccc21
InChIKey: SHTUJXZMNFQBJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.92, ALogP 6.09, HBA 5, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4C(C)C)no3)ccc21
InChIKey: HMKYVRMYZWQBIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.56, ALogP 6.56, HBA 5, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4cccc(Cl)c4)no3)ccc21
InChIKey: SSVOIYOFVZHGAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.92, ALogP 6.09, HBA 5, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O
InChIKey: GSBCCWIIKCFQKI-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.51, ALogP 5.63, HBA 4, HBD 2, PSA 66.76, QED 0.37