lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.5, ALogP 2.8, HBA 6, HBD 2, PSA 91.34, QED 0.32
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: QSFJZGINKPYVRC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: OGKJHWSTJKFLOO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human mitogen-activated protein kinase kinase 4 (MKK4)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.54, ALogP 4.39, HBA 6, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: BJNHISLNENZLDD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.46, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.21
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: AIBDPCDNFOFGFS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.47, ALogP 3.71, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IBUXWZOBVVWCHD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 453.44, ALogP 3.66, HBA 6, HBD 2, PSA 100.99, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DXQPGVYATHJMAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: In vitro inhibition of Fibroblast growth factor receptor (FTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: PWAQAONRANKJSV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 201.06, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C(C)C
InChIKey: WTYUZEFAFVALJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 255.32, ALogP 2.64, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC
InChIKey: YXDFKDLEMSYJPR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 283.38, ALogP 3.28, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): O=C(O)CCCO
InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC
InChIKey: PEHGSOABNCOXTN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.42, ALogP 2.82, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): CC(C)(C)CCC#CC1CC1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: ZFVBZXLFBOQGBY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 297.41, ALogP 3.67, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ODEIJAFXYALBOH-HPMAGDRPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 682.86, ALogP 2.88, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibitory activity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: QBTNJNGOMGJBPT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 23365 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.3, ALogP 2.4, HBA 4, HBD 3, PSA 93.61, QED 0.61
Compound (SMILES): CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YBHNZQJIFKDDHM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 283.38, ALogP 3.42, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-OQHSHRKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): COc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: BDESELADPKLTQU-GCJKJVERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 19763 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.55, ALogP 2.44, HBA 4, HBD 3, PSA 93.45, QED 0.52
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1COCc1ccccc1
InChIKey: UVZNGTDEZCYVKR-DUGSHLAESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.13
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CNCCc1cn2c3c(cc(F)cc13)CCC2C
InChIKey: SRHCSDYGKWADRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional antagonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2a receptor cell line
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.33, ALogP 3.05, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: FSTJDHFKDBURPU-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.61, ALogP 3.25, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibitory activity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 420.9, ALogP 3.19, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: NFXWMRPSLAAALF-WGIJSWKSSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibitory activity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 471.93, ALogP 1.77, HBA 7, HBD 2, PSA 138.17, QED 0.46
Compound (SMILES): C=CCSSCC=C
InChIKey: PFRGXCVKLLPLIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 146.28, ALogP 2.74, HBA 2, HBD 0, PSA 0, QED 0.33
Compound (SMILES): [O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21
InChIKey: YBWDUITZTBDOIB-ZRDIBKRKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: BTDKIISXXJHMST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.5, ALogP 2.8, HBA 6, HBD 2, PSA 91.34, QED 0.32
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart.
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: QSFJZGINKPYVRC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: BJNHISLNENZLDD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.46, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.21
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: AIBDPCDNFOFGFS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.47, ALogP 3.71, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IBUXWZOBVVWCHD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.44, ALogP 3.66, HBA 6, HBD 2, PSA 100.99, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DXQPGVYATHJMAK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase with 5 nM ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: PWAQAONRANKJSV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.06, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): O=C(O)CCCO
InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ODEIJAFXYALBOH-HPMAGDRPSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 682.86, ALogP 2.88, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Tested for inhibitory activity against Tissue plasminogen activator
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: FSTJDHFKDBURPU-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.61, ALogP 3.25, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Tested for inhibitory activity against Tissue plasminogen activator
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 420.9, ALogP 3.19, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Tested for inhibitory activity against Tissue plasminogen activator
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.93, ALogP 1.77, HBA 7, HBD 2, PSA 138.17, QED 0.46
Compound (SMILES): C=CCSSCC=C
InChIKey: PFRGXCVKLLPLIP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 146.28, ALogP 2.74, HBA 2, HBD 0, PSA 0, QED 0.33
Compound (SMILES): [O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21
InChIKey: YBWDUITZTBDOIB-ZRDIBKRKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: BTDKIISXXJHMST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Affinity for Prostanoid TP receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Affinity for Prostanoid TP receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DXQPGVYATHJMAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Tyrosine-protein kinase CSK
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 transfected in MDCK2 cells assessed as inhibition of calcein transport
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for inhibitory activity against Coagulation factor Xa
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: FSTJDHFKDBURPU-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.61, ALogP 3.25, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): [O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21
InChIKey: YBWDUITZTBDOIB-ZRDIBKRKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 (unknown origin) using soybean phosphatidylcholine as substrate preincubated for 30 mins followed incubated for 60 mins after substrate addition by microplate reader relative to control
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2328.1 nM (pChEMBL 5.630000114440918)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity for human peroxisome proliferator activated receptor alpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase 5 nM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3427 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86