lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SCc1ccccc1
InChIKey: LPNKQHCGCHNKHL-UHFFFAOYSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Ability to inhibit the human Native cathepsin E aspartic protease enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.49, ALogP 5.79, HBA 4, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YBHNZQJIFKDDHM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 283.38, ALogP 3.42, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: JNPSLFCPGYBVME-BCTNQBMCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 861, ALogP 4.54, HBA 14, HBD 4, PSA 218.19, QED 0.13
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BZLRZJFFHMIABH-AGEHIQCHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1259.43
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-OQHSHRKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HHEMQVPDWDUFMD-CQTOTRCISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 570.78, ALogP 6.55, HBA 5, HBD 3, PSA 82.7, QED 0.2
Compound (SMILES): Cc1noc(C2(C)CN3CCC2C3)n1
InChIKey: KCRQRKFNDXRLPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro contraction of guinea pig myenteric plexus preparation (mediated by muscarinic acetylcholine receptor M3)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 193.25, ALogP 0.97, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: MDYMIXQVIUQEDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Compound was tested for inhibition activity against Toxoplasma gondii (Toxoplasma gondii) Dihydrofolate reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.39, ALogP 1.94, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): O=C(O)C(CS)CCCCc1ccccc1
InChIKey: VYJJMVWXARXBQC-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 238.35, ALogP 3.03, HBA 2, HBD 2, PSA 37.3, QED 0.57
Compound (SMILES): Cc1c(CCN)c2cc(F)cc3c2n1C(C)CC3
InChIKey: DKDJLMIWEAGOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 246.33, ALogP 3.1, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccccc1
InChIKey: XQGAMWDOCIXVRB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.13
Compound (SMILES): N[C@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UWTATZPHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 246.33, ALogP 3.05, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): CC1CCc2cc(F)cc3c(CCN)cn1c23
InChIKey: IMICWWRDHASRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 232.3, ALogP 2.79, HBA 2, HBD 1, PSA 30.95, QED 0.85
Compound (SMILES): NCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIKey: YGRCBGOVANCRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 252.77, ALogP 2.9, HBA 3, HBD 1, PSA 30.95, QED 0.89
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-RNCHBCSGSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
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: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: LRWLFVYSHODFIA-YMXDCFFPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 504.61, ALogP 0.19, HBA 7, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: TYHMRABMDQBPNX-WIXBZOCESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 628.72, ALogP 3.78, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-YSQMORBQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]1(C)O[C@H]21
InChIKey: PTHKHRXTRBUUGO-JMHCWUSJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Kinetic parameter for inhibition of farnesyl protein transferase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.48, ALogP 4.03, HBA 5, HBD 0, PSA 65.13, QED 0.3
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
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: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: BIBMODCOJDZAGU-ROOWPLTDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards human Endothelin A receptor
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 388.5, ALogP 3.44, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)CC(F)(F)F)c2=O)C1O
InChIKey: QZQQGWLVAUEZSU-DIMJTDRSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.58, ALogP 0.73, HBA 7, HBD 5, PSA 170.61, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O
InChIKey: RSMCTJCDYYJLAI-XADRRFQNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 552.66, ALogP 1.23, HBA 7, HBD 5, PSA 170.61, QED 0.2
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
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: 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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIKey: FTNKTGJCALFVLR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.34, ALogP 1.91, HBA 5, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as inhibition of H2O2-induced intracellular calcium level by patch clamp technique
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SPWGJUOMJHFGMM-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
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: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)C(C2)N(CC2CC2)CCC314
InChIKey: HJNCNAIGIZQYNY-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.59, ALogP 4.44, HBA 4, HBD 2, PSA 49.52, QED 0.56
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-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 = 16.7 nM (pChEMBL 7.78000020980835)
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), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YEXFSKCFFQBJBR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.61, ALogP 2.97, HBA 5, HBD 5, PSA 115.73, QED 0.3
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: QSFJZGINKPYVRC-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): Cc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: KIFCJFDMMVRHIY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 471.4, ALogP 5.11, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: OGKJHWSTJKFLOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 0.1 nM (pChEMBL 10)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CCCCC(CC)COCCCNC(=O)C(=O)NO
InChIKey: QXLUKDZXPBRJKE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.36, ALogP 1.23, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: AIBDPCDNFOFGFS-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 = 5.22 nM (pChEMBL 8.279999732971191)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Vascular endothelial growth factor receptor 1
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
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 = 43 nM (pChEMBL 7.369999885559082)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1206 nM (pChEMBL 5.920000076293945)
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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (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), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 255.32, ALogP 2.64, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: ZUQBAQVRAURMCL-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Tested in vitro for its inhibition of trifunctional glycinamide ribonucleotide formyltransferase (GARFT) isolated from murine L1210 leukemia cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
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: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.38, ALogP 3.28, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
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]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.42, ALogP 2.82, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: HIJDADBORWRDJP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Ability to inhibit the human Native cathepsin D aspartic protease enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.5, ALogP 5.78, HBA 4, HBD 1, PSA 50.44, QED 0.71
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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-LYGPFTKASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: ZFVBZXLFBOQGBY-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by 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): CS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
InChIKey: RTLNMGAQEOBANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): NCCc1cn2c3c(cccc13)CCC2
InChIKey: SZZOKSZDRAYQNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2a receptor cell line
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 200.28, ALogP 2.09, HBA 2, HBD 1, PSA 30.95, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Tested for inhibitory activity against Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
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: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 241.3, ALogP 2.4, HBA 4, HBD 3, PSA 93.61, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SCc1ccccc1
InChIKey: LPNKQHCGCHNKHL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Ability to inhibit the human Native cathepsin D aspartic protease enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.49, ALogP 5.79, HBA 4, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YBHNZQJIFKDDHM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.38, ALogP 3.42, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BZLRZJFFHMIABH-AGEHIQCHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1259.43
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-OQHSHRKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory concentration was evaluated against delta opioid receptor by the displacement of tritiated DSLET from rat brain membranes
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccccc1
InChIKey: XQGAMWDOCIXVRB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory concentration was evaluated against delta opioid receptor by the displacement of tritiated DSLET from rat brain membranes
Measurement: IC50 = 2094 nM (pChEMBL 5.679999828338623)
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: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.13
Compound (SMILES): N[C@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UWTATZPHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
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 agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2a receptor cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.33, ALogP 3.05, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): CC1CCc2cc(F)cc3c(CCN)cn1c23
InChIKey: IMICWWRDHASRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2a receptor cell line
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 232.3, ALogP 2.79, HBA 2, HBD 1, PSA 30.95, QED 0.85
Compound (SMILES): NCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIKey: YGRCBGOVANCRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2a receptor cell line
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.77, ALogP 2.9, HBA 3, HBD 1, PSA 30.95, QED 0.89
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-RNCHBCSGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
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: Inhibitory concentration was evaluated against delta opioid receptor by the displacement of tritiated DSLET from rat brain membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
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 LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: LRWLFVYSHODFIA-YMXDCFFPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.61, ALogP 0.19, HBA 7, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: TYHMRABMDQBPNX-WIXBZOCESA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 628.72, ALogP 3.78, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Tested for inhibitory activity against Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
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: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: BIBMODCOJDZAGU-ROOWPLTDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards human Endothelin B receptor
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.5, ALogP 3.44, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)CC(F)(F)F)c2=O)C1O
InChIKey: QZQQGWLVAUEZSU-DIMJTDRSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 558.58, ALogP 0.73, HBA 7, HBD 5, PSA 170.61, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O
InChIKey: RSMCTJCDYYJLAI-XADRRFQNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 552.66, ALogP 1.23, HBA 7, HBD 5, PSA 170.61, QED 0.2
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Tested for inhibitory activity against Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
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 Activators 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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced intracellular calcium flux at 0 mV holding potential by whole cell patch clamp electrophysiology method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SPWGJUOMJHFGMM-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro inhibitory activity against cloned human M1 muscarinic receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: BTDKIISXXJHMST-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22