lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1noc(-c2c3ccccc3nn2CCc2ccccc2)n1
InChIKey: PFTDNSUXTCAVTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 319.37, ALogP 2.79, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): NCc1noc(-c2n[nH]c3ccccc23)n1
InChIKey: JEIAXXDLYDZQPO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 215.22, ALogP 1.07, HBA 5, HBD 2, PSA 93.62, QED 0.67
Compound (SMILES): COCCOc1cc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)ccc1OC
InChIKey: GCVMAALHEAODSM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.47, ALogP 4.88, HBA 6, HBD 2, PSA 92.19, QED 0.4
Compound (SMILES): COCCOc1cc(-c2cncc(C#N)c2Nc2ccc3cc[nH]c3c2)ccc1OC
InChIKey: GPPFOSUKEIOMGW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.47, ALogP 4.88, HBA 6, HBD 2, PSA 92.19, QED 0.4
Compound (SMILES): COCCOc1cccc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)c1
InChIKey: OVMXFSZIFQUQRH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.44, ALogP 4.87, HBA 5, HBD 2, PSA 82.96, QED 0.44
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12
InChIKey: CDSMVYVAOJOBOE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.52, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIKey: IKMDHAUGGJHNHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.31, ALogP 0.42, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1C(=O)N(CN2CCN(CN3C(=O)C(=O)c4ccccc43)C2)c2ccccc21
InChIKey: CZMDKNPACZEFRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 0.94, HBA 6, HBD 0, PSA 81.24, QED 0.72
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): O=c1c(Nc2ccncc2)c(NC(CO)c2ccccc2)c1=O
InChIKey: DAGJEDQAVYEPNE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.33, ALogP 1.57, HBA 6, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1c(Nc2ccncc2)c(=O)c1=O
InChIKey: MGQAPAVFPDBGHB-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.62, HBA 5, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): C[C@@H](Nc1c(N(C)c2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: KXRUGBLLVWDJAY-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.62, HBA 5, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): C[C@@H](Nc1c(Nc2cccnc2)c(=O)c1=O)c1ccccc1
InChIKey: IEAWZSGFVGPNOH-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncn2)c(=O)c1=O)c1ccccc1
InChIKey: OLCPSDXSIOYXHG-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c2nncn12
InChIKey: WVDJTKNTFJTWOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.36, ALogP 6.61, HBA 5, HBD 0, PSA 55.97, QED 0.3
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(Oc4ccccn4)cc3)cc2)cc1)C(=O)O
InChIKey: GHQXFUXFILXMCE-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.62, ALogP 5.51, HBA 6, HBD 2, PSA 114.82, QED 0.26
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(O)c3)cc2)cc1)C(=O)O
InChIKey: RWMFEEQLHNNPNE-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.53, ALogP 4.03, HBA 5, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(F)c3)cc2)cc1)C(=O)O
InChIKey: BGYMSYXWFYDPQT-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.52, ALogP 4.46, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): COc1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: JOGDTSJLTWVMOM-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.56, ALogP 4.33, HBA 5, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2F)n1.[Na+]
InChIKey: AHRLVGDLOOMUEP-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.8, ALogP 4.74, HBA 3, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2)n1.[Na+]
InChIKey: YNWIQQMAAKDZPB-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.8, ALogP 4.74, HBA 3, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.[Na+]
InChIKey: XGSUHNAUHOKJCG-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.79, ALogP 4.88, HBA 3, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIKey: ADMXKIIZTZAURM-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.77, ALogP 5.02, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2Cl)n1.[Na+]
InChIKey: ZARAFIBGVOXXHI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.25, ALogP 5.26, HBA 3, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): NC(=O)C1(C2CCCCN2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LIGAXKWGEDSCQR-JGUPTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.46, ALogP 5.32, HBA 3, HBD 2, PSA 58.36, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N
InChIKey: GPXVQHMVAOPWSO-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 332.37, ALogP 1.81, HBA 4, HBD 3, PSA 133.27, QED 0.49
Compound (SMILES): NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccsc3)c2)nc1N
InChIKey: SJLBTVPFEBWSGX-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.4, ALogP 1.87, HBA 5, HBD 3, PSA 133.27, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3nc(CN)no3)c3ccccc32)cc1OC
InChIKey: SHBGFCNAOKZKAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.43, ALogP 1.8, HBA 10, HBD 1, PSA 135.36, QED 0.5
Compound (SMILES): CC(=O)n1nc(-c2nc(CN)no2)c2ccccc21
InChIKey: UUCRQDSPRYAECE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 1.21, HBA 7, HBD 1, PSA 99.83, QED 0.74
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCCCC3)c2)c1Nc1cccc2[nH]ccc12
InChIKey: WMEKLMVCWRPPGA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.55, ALogP 5.71, HBA 5, HBD 2, PSA 76.97, QED 0.39
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1cccc2[nH]ccc12
InChIKey: QEKLUEUSIGZNIT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.52, ALogP 4.56, HBA 6, HBD 2, PSA 86.2, QED 0.44
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1ccc2[nH]ccc2c1
InChIKey: PJHNUSLVGYMBLI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.52, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.42
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2[nH]ccc2c1
InChIKey: PNCPCHTVYFDRTP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.52, ALogP 4.56, HBA 6, HBD 2, PSA 86.2, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2Oc3cc(OC)c(O)c(OC)c3C(=O)[C@@H]2O)cc1OC
InChIKey: BWUKZMPNPJTOIT-ROUUACIJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as formation of formazan at 16 ug/ml after 2 hrs by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.36, ALogP 2.1, HBA 8, HBD 2, PSA 103.68, QED 0.82
Compound (SMILES): C[C@@H](Nc1c(Nc2ccn[nH]2)c(=O)c1=O)c1ccccc1
InChIKey: MTSGTWVVCJFRLJ-SECBINFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 1.92, HBA 5, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Cl)c2)c(=O)c1=O)c1ccccc1
InChIKey: NWOJEWCSLUDKPM-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 3.25, HBA 5, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: KDSILWKEQMVTNF-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.42, ALogP 4.26, HBA 5, HBD 2, PSA 71.09, QED 0.5
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3cccc(F)c3)c2)c(=O)c1=O)c1ccccc1
InChIKey: KFGIOHZBOIRNRH-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(N(C)C)c3)cc2)cc1)C(=O)O
InChIKey: YHLLBFFOBQUHTP-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 482.6, ALogP 4.39, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: GKAUFAGILOCKCX-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.56, ALogP 4.33, HBA 5, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(F)cc3)cc2)cc1)C(=O)O
InChIKey: OKHZXSAIBLLFKL-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.52, ALogP 4.46, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(CN4CCOCC4)cc3)cc2)cc1)C(=O)O
InChIKey: BIGVIBMQYZAYSD-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 538.67, ALogP 4.15, HBA 6, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)n1.[Na+]
InChIKey: UVFPJNWCAUNHKL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.25, ALogP 5.26, HBA 3, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIKey: ULMVHDYUXBTTIU-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)n1.[Na+]
InChIKey: HUJZQCGWEZDSTR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.69, ALogP 5.91, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): OC1(c2cccnc2)C2CCC1CN(C(c1ccccc1Cl)c1ccccc1Cl)C2
InChIKey: UWBWOZBHRKFAFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.39, ALogP 5.71, HBA 3, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@@]1(O)c1ccccc1
InChIKey: GRXVSGFWVGQEOE-NLFFAJNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.5, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CC(=O)n1nc(-c2nc(CNC(=O)OC(C)(C)C)no2)c2ccccc21
InChIKey: ZDQWIROUEKDXJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 2.77, HBA 8, HBD 1, PSA 112.14, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2n[nH]c3ccccc23)n1
InChIKey: JPPZDWWOEXEUQO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 2.64, HBA 6, HBD 2, PSA 105.93, QED 0.77
Compound (SMILES): O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O
InChIKey: KJZBRZRRHIURGP-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2ccc(/C=C/c3cccc(Cl)c3)cc2C1=O
InChIKey: ZKYUNESJTCRBIF-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pastoris
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 283.71, ALogP 3.65, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(/C=C/c3cccc(F)c3)cc2C1=O
InChIKey: UQOGXLMBLXKBJJ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pastoris
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.26, ALogP 3.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2cc[nH]c2c1
InChIKey: QGMUCFXYMTZMAK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.52, ALogP 4.56, HBA 6, HBD 2, PSA 86.2, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(Nc3c(N[C@H](C)c4ccccc4)c(=O)c3=O)ccn2)c1
InChIKey: NQDNWDAHTHBILR-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.45, ALogP 4.27, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccncc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: NXGZIQMPMGIFQK-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.41, ALogP 3.66, HBA 6, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccccc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: YWUUUUILIRAHAZ-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.44, ALogP 4.34, HBA 6, HBD 3, PSA 83.12, QED 0.41
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
InChIKey: DFQOXFIPAAMFAU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 DNA
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 265.27, ALogP 1.64, HBA 3, HBD 0, PSA 45.4, QED 0.46
Compound (SMILES): CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1
InChIKey: CNOIXMULOQWVGR-ABUIXNMTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 598.87, ALogP 8.61, HBA 4, HBD 2, PSA 70.06, QED 0.12
Compound (SMILES): O=C(O)C[C@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: YGVHOSGNOYKRIH-JHSYUSIXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 956.68, ALogP 0.02, HBA 26, HBD 13, PSA 447.09, QED 0.05
Compound (SMILES): Oc1ccc(C2=Cc3cc(O)cc(O)c3[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2ccc(O)cc2)cc1
InChIKey: UMRLJKNCWIGTIM-IAPPQJPRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 454.48, ALogP 5.39, HBA 6, HBD 6, PSA 121.38, QED 0.25
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-LPGNHZEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@@H]23)cc1
InChIKey: YNVJOQCPHWKWSO-ZBVBGGFBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.48, ALogP 5.08, HBA 6, HBD 6, PSA 121.38, QED 0.25
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: GCLAFEGUXXHIFT-IWLDQSELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.41, ALogP 0.06, HBA 11, HBD 6, PSA 179.28, QED 0.3
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MGKHSBUGNYQRRH-SCBJEXJVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1529.67
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LSWBSHFIBGEFFG-UCGISERLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1545.67
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: NVSLBOBPSCMMSO-BVLVEXITSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1205.39
Compound (SMILES): CC(=O)Cc1cc(O)cc2oc(CO)cc(=O)c12
InChIKey: IJAJRHZKYVCLQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.23, ALogP 1.12, HBA 5, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): CC(=O)[C@@H]1c2cc(O)cc(O)c2C(=O)C[C@@]1(C)O
InChIKey: QDNOAZOXGLUUEB-CHWSQXEVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.25, ALogP 1.11, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CC(=O)[C@@H]1c2cc(O)cc(O)c2C(=O)C[C@]1(C)O
InChIKey: QDNOAZOXGLUUEB-OLZOCXBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.25, ALogP 1.11, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQHOFZNACVKNHK-SXVLBCBNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in CHO cells
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1081.24
Compound (SMILES): O=c1cc(CCc2ccccc2)oc2cccc(O)c12
InChIKey: OLLHYYCQHNBTQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in Flp-In HEK cells assessed as inhibition of 5-HT-induced calcium mobilization
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 3.28, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4
InChIKey: PGINMPJZCWDQNT-GJZGRUSLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4
InChIKey: TZJNFQHUSMXCIT-GJZGRUSLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.36, ALogP 2.96, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): O=c1cc(CCc2ccccc2)oc2ccccc12
InChIKey: VNZNWFQJBFLELF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.71
Compound (SMILES): COC1=CC(=O)C=C(OC)C1(O)CC(C)=O
InChIKey: KMNCHTPRXWQOIZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 226.23, ALogP 0.34, HBA 5, HBD 1, PSA 72.83, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2
InChIKey: JEJFTTRHGBKKEI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.51, ALogP 4.78, HBA 6, HBD 0, PSA 55.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: DHEMTWWLRLOBKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O
InChIKey: YVHLLZXSGPDXOA-ZHBFVYIWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain using Mca-PLGL-Dpa-AR-NH2 as substrate by fluorescence method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 448.38, ALogP 0.88, HBA 9, HBD 6, PSA 191.05, QED 0.18
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1
InChIKey: LVANTWLBTIEHSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel acetyl cholinesterase measured for 3 mins by Ellman's method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.42, ALogP 5.27, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): CCC/C=C1\OC(=O)C2=C1CCC=C2
InChIKey: IQVQXVFMNOFTMU-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin)
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 190.24, ALogP 2.87, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2
InChIKey: PENSQRMNZZWMGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BCRQTNOYBAWCDF-XRYSTRTLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 727.21, ALogP 13.31, HBA 4, HBD 2, PSA 66.76, QED 0.07
Compound (SMILES): COc1cc(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O
InChIKey: IPQQRODECSTJDH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 386.4, ALogP 3.73, HBA 7, HBD 4, PSA 116.45, QED 0.59
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): COc1cc2oc(=O)ccc2c2c1C=CC(C)(C)O2
InChIKey: WTBVBNPZXAQTHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
InChIKey: LBQIJVLKGVZRIW-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 CYP3A4 measured by 7BFC O-debenzylation
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChIKey: VPMTUSRUIJFRMW-XCYSCKFXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of BSA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.7, ALogP 7.01, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C2=C1C
InChIKey: DZVARQVBYAEZFI-JZQYXDLISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of BSA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 454.7, ALogP 7.15, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
InChIKey: MIAQTWNDRFRVOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.7, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: BGEGWFXBJCLXQF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7938 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.28, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(S(N)(=O)=O)CC2
InChIKey: ITRRXDRKBBXWKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.87, ALogP 2.51, HBA 4, HBD 1, PSA 81.86, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2
InChIKey: QZYNHLXQRYLTKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 373.43, ALogP 1.73, HBA 5, HBD 1, PSA 105.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2
InChIKey: VGDQXHGPCZIYJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.41, ALogP 1.99, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2
InChIKey: WEEXCXWHPJKSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 362.45, ALogP 2.16, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(S(N)(=O)=O)CC2
InChIKey: GRCLVIQEAYEYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: NSUAESZFZHYVHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.52, ALogP 4.87, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(CCC)c1=O
InChIKey: ZJTIXYQQMNXUGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.56, ALogP 4.79, HBA 7, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cccs4)cc3)cc2n(CCC)c1=O
InChIKey: ZIVCMLMRRUTDPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.56, ALogP 4.79, HBA 7, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cnccn4)cc3)cc2n(CCC)c1=O
InChIKey: FBWGREMSYFZWFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 462.51, ALogP 3.52, HBA 8, HBD 2, PSA 123.9, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: AHMDYOOHWSZVAL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ccc4ccccc4c3)CC2)c1
InChIKey: HUCGJYGDVDVDCC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.51, ALogP 4.08, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): O=C(C1CCCCC1)N1CCCN(c2ncc3ccccc3n2)CC1
InChIKey: HRNIMASBEJIPGA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.46, ALogP 3.25, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)c1onc(COc2ccccc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NYXNFYNPGCHENS-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.98, ALogP 7.48, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XFGLUCKZHKFRKG-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(CNc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FIEQTERVDPPZLJ-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.89, ALogP 8.82, HBA 5, HBD 2, PSA 84.59, QED 0.19
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: WGLNCZMKYLRKRK-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.66, ALogP 3.43, HBA 8, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: VJHXJEDXSPNSEK-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 2, PSA 113.01, QED 0.62
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(=O)O)CC1
InChIKey: SMAMMQUTTZLMCT-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 4475 nM (pChEMBL 5.349999904632568)
Descriptors: MW 534.58, ALogP 4.42, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC)CC3)s2)cc1
InChIKey: DRZVRHXLLPGGIL-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.58, ALogP 3.02, HBA 7, HBD 2, PSA 122.24, QED 0.59