lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WMWPLQAXVKBJIC-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 493.56, ALogP 2.86, HBA 7, HBD 3, PSA 125.79, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: CHOIXTQDKMNYCU-FUHWJXTLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 393.45, ALogP 1.22, HBA 6, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: HWRTYSUSQVJAGF-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 521.62, ALogP 3.68, HBA 7, HBD 3, PSA 125.79, QED 0.34
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: UCCRPMLKYDMJAV-PKOBYXMFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 421.5, ALogP 2.03, HBA 6, HBD 4, PSA 108.28, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1
InChIKey: XNUPVUIWOKTWNU-RBUKOAKNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 420.51, ALogP 3.61, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: FXFZIKOEGYQWSD-RBUKOAKNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 418.5, ALogP 3.37, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIKey: BYIUYAJXVDVGFA-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 459.55, ALogP 2.38, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIKey: UVQRQVBDZDEEBU-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 473.58, ALogP 2.55, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: JFELXNYVJCRVPT-ZVUIFXONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 476.58, ALogP 3.77, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: OHKVFVLOLOFCQJ-ZVUIFXONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 474.56, ALogP 3.53, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: XZAGAORJLXBQCC-VYCPFJESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.57, ALogP 3.83, HBA 5, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: HTUGJHMFYMFUPL-IKCVQBBRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 490.6, ALogP 3.95, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: BEHWVPRIGLRXIG-LPOPLRKUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 494.57, ALogP 3.85, HBA 6, HBD 3, PSA 105.48, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: IYGKJIOIZXNZOC-RBUKOAKNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 436.51, ALogP 2.85, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: ZOHXHAYMXURWLP-MNNMKWMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.48, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: NYOFYADPNAWQIO-ZWKOTPCHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 454.5, ALogP 2.93, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: QCELJPBZUJYPIW-DLBZAZTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 458.47, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: PGVYYPZKXKGBLD-JKSUJKDBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 462.43, ALogP 2.74, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: JADBDFQEPJQPBJ-GOEBONIOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 448.4, ALogP 2.35, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: RAJATBMMJHSJNJ-FQECFTEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.53, ALogP 1.45, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: RRLQWCBZANOBDY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.48, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: YQLRSUQLXQKLGB-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.49, ALogP 2.14, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZMPZOWIAKRPTEQ-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 486.57, ALogP 1.63, HBA 7, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YZXVQIOBIKCYRB-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.53, ALogP 0.27, HBA 6, HBD 2, PSA 110.26, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIKey: FUKUTZINQOQZRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIKey: QHQXJNOXMJZDGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.51, ALogP 3.27, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-YVZMLIKISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: VDWUMLKWSKKGLE-BSOSBYQFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.46, ALogP 1.75, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: DAWQVDWNIUMYHC-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.45, ALogP 1.65, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: HBLLYJOWYYMLSE-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Non-competitive inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.42, ALogP 3.07, HBA 3, HBD 2, PSA 39.66, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: XUZHCCAAZQQUBN-LFIBNONCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 3.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 14040 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIKey: WAIWXFGIIWQVMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 532.49, ALogP 4.81, HBA 7, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C
InChIKey: KOCGMVOWSRIEAZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.47, ALogP 4.8, HBA 7, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIKey: KVPNOQAXVUMKFJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.5, ALogP 3.75, HBA 8, HBD 2, PSA 104.45, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
InChIKey: KRGIXMSVPSMLII-JTHBVZDNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 477.52, ALogP 2.88, HBA 7, HBD 3, PSA 119.01, QED 0.37
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-HNNXBMFYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-OAHLLOKOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-CAKYRVLISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-LLGBQNBKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1
InChIKey: SVJJDCWBAXTWLW-QJXXMTQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.51, ALogP 6.75, HBA 3, HBD 3, PSA 68.36, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-CCKFTAQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NCC(=O)O
InChIKey: OKMLPKRGXRLVMI-VDTYLAMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 205.28, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)O
InChIKey: OUSUIQLLVUDFMT-VQVTYTSYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 219.31, ALogP 0.92, HBA 3, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DPPTZNUVUSKYMF-WXHSDQCUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KSLQUEKUGQKSAJ-ICCXJUOJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.4, ALogP 1.85, HBA 4, HBD 4, PSA 86.63, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ASOTUXAPLNMLBP-DQYPLSBCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DOLNCCYFNWYJPI-DQYPLSBCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: JIKXDFOHRKWQIU-CCKFTAQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: RZCHYBYQQJXXGU-CCKFTAQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: NJJGKDPBXMIWPF-LJHODMEESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BVTSBOHKQXLEPE-CCKFTAQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: HRBJATPCNVWLGP-CCKFTAQKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(=O)O
InChIKey: KWBQBHZSTYVPSB-BPAFIMBUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: HSJQIQUIXIQNLN-XPGWFJOJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: RUTFYHHMLQZRQB-XPGWFJOJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIKey: KZAYYAIBZWKHEY-UAOJZALGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.52, ALogP 3.86, HBA 4, HBD 3, PSA 75.63, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O
InChIKey: UHSLUGVLSJUOHH-CWVNLOTRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: RBSIIEZEHKNSIW-CWVNLOTRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: SPKWKCKXVBTLTB-UAOJZALGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.53, ALogP 4.74, HBA 4, HBD 3, PSA 75.63, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: XQUOBCBFYSAISV-CWVNLOTRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537.52, ALogP 5.76, HBA 4, HBD 3, PSA 75.63, QED 0.27
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F
InChIKey: ZUJPXZIUFHGAJI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: QLWUWVNGTYIEIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.55, ALogP 3.61, HBA 5, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: ACZCVZUKGWGYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: GMJXFEMNNKZIHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDJMUWDIDQMYFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1
InChIKey: GYVLPHYAFKCJIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDCFZCPGTKKFMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccccc1
InChIKey: AXDZGPVPBMNCMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.65, ALogP 5.08, HBA 5, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CCc3ccc(CCN4CCN(c5nsc6ccccc56)CC4)cc32)cc1
InChIKey: ZAAQJDPTTZJUDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.68, ALogP 5.39, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(Cl)cc1
InChIKey: PHDDUIXSXSRRQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 517.1, ALogP 5.73, HBA 5, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(F)cc1
InChIKey: ZBUMCITULAAXBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1
InChIKey: CXZDAMKDHUXFMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: AKTHZRZKYPJJRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.68, ALogP 5.01, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(CCc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: WLZVXPFXXASTLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.71, ALogP 5.4, HBA 5, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIKey: NTCCRGGIJNDEAB-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of recombinant human ACE2 using 7-Mca-YVADAPK (Dnp) as substrate by fluorescence plate reader assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.32, ALogP 3.32, HBA 5, HBD 3, PSA 104.45, QED 0.54
Compound (SMILES): Cc1nnc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)[nH]1
InChIKey: HAQIFVQHRZHBAY-OVCLIPMQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.84, ALogP 4.55, HBA 5, HBD 2, PSA 92.01, QED 0.5
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccco1
InChIKey: XBIPCIFARHCNNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.61, ALogP 4.67, HBA 6, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: AWFDCTXCTHGORH-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human recombinant sst1 receptor
Measurement: Kd = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1
InChIKey: LHFRREYTABIJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 473.6, ALogP 4.07, HBA 7, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F
InChIKey: NATFNVDYLPURMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: IKINOGQZTQWAIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: BNPYZAAZLNWAPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: KVDPUCCGORKFOD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1
InChIKey: LSIUKLXQSPBSEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: FQBBSOFRGNNFDV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1ccc(F)cc1
InChIKey: PHCUGENQVJPTLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1
InChIKey: GFQPGTMHAHWZHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GZFMZJDVLOZLLL-OMXJDXKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human recombinant sst1 receptor
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: AWFDCTXCTHGORH-MDKPJZGXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human recombinant sst1 receptor
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: GZFMZJDVLOZLLL-WIRVKHDMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human recombinant sst1 receptor
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCc1cc(=O)[nH]c(=S)[nH]1
InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 170.24, ALogP 1.38, HBA 2, HBD 2, PSA 48.65, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-SECBINFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIKey: VSWPGAIWKHPTKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): COc1c2ccoc2nc2c(OC)cccc12
InChIKey: KFBCTNNQFGONHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.24, ALogP 3, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey: RAYQKHLZHPFYEJ-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 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as decrease in [3H]-serotonin reuptake after 10 mins by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human phosphodiesterase 11
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
InChIKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Modulation of human GABAA alpha2beta3gamma2 expressed in xenopus oocytes assessed as potentiation of GABA-evoked chloride currents
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.34, ALogP 2.64, HBA 5, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DTGCRPNFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-VIFPVBQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: KRZBCHWVBQOTNZ-PSEXTPKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: MUMIOCPFGKBWRY-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR1a expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O
InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.37, ALogP 4.11, HBA 6, HBD 2, PSA 89.13, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: IMPPSJRGMZYGJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.3, ALogP 3.21, HBA 6, HBD 0, PSA 67.13, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2O)O1
InChIKey: KGSSUTVUTPLSQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.35, ALogP 4.08, HBA 6, HBD 1, PSA 78.13, QED 0.7
Compound (SMILES): COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1
InChIKey: MBZKDBQDALOSRP-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 4.37, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-WFIHMLKPSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of C-X-C chemokine receptor type 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: BIGUPJIJZYZJMV-VIBAHUMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.35, ALogP 1.32, HBA 6, HBD 1, PSA 68.23, QED 0.62