lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CC(CNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: SPJPXOJVCGSOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 414.55, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 1332.2 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: DLLULNTXJPATBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: XVCOCVUIJOUBOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]ketanserin.
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 440.58, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: PYNHMXVUQLOMJY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HDZZVAMISRMYHH-KCGFPETGSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Stabilization of Pdcd4 expressed in human HEK293 cells assessed as inhibition of TPA-induced degradation by luciferase reporter assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: YZYRJNQGKAWBDO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 241.22, ALogP 0.38, HBA 5, HBD 1, PSA 99.6, QED 0.77
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: UYZFAUAYFLEHRC-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Tested for inhibition of rat brain inducible nitric oxide synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 173.22, ALogP -0.23, HBA 3, HBD 4, PSA 99.2, QED 0.26
Compound (SMILES): O=C(Nc1ccc(O)cc1)NC1CCCCC1
InChIKey: RQLAWYIMRBTCHU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.3, ALogP 2.85, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)NC1CCCCC1
InChIKey: MKFMYJMFICNOOV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.42, ALogP 3.83, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: HMLXMYNUQCOEDG-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: GNOHLPXINNYCLR-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FDVHRNJEBIWFEM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NNc1nncc2ccccc12
InChIKey: RPTUSVTUFVMDQK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.78, ALogP 9.79, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-OCCSQVGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1[C@@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: XIQFFWZUFKJVOP-BJJXKVORSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2
InChIKey: SRCYZESDHGJOSG-MJGOQNOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.41, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NC(CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCCCC(c2ccccc2)c2ccccc2)n1
InChIKey: CKMBGNSZMPWQNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Relative potency was recorded in in relaxed rat aortic rings with intact endothelium, submaximally precontracted with 15.8 nM U-46,619 value
Measurement: Kd = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.48, ALogP 4.46, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 204.18, ALogP 1.42, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C1C=CC(=O)c2c(O)ccc(O)c21
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 190.15, ALogP 1.03, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: YMVWDVNGNLXSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.45, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
InChIKey: LFLLCHUEUFSETE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration for agonism activity in relaxed rat aortic rings with intact endothelium, submaximally precontracted with 15.8 nM U-46,619
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: HANVENUBICTJAH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism of guinea pig ileum contraction at 100 nM mepyramine
Measurement: Kd = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 333.48, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: ZZPRPPYBWAPLEI-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN[C@H]1C2
InChIKey: OBGADVDRELNMHY-PWSUYJOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: GNBOIGBQIBQOIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in Endothelium-Denuded guinea pig aortic segment
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.48, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: BPZGZNLONLANFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 305.43, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): c1ccc(C(CCc2nc(CCN3CCCC3)c[nH]2)c2ccccc2)cc1
InChIKey: HKZSTMPUPMSPLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was evaluated for mepyramine antagonism effects in guinea pig ileum (contraction) at a mepyramine concentration of 100 nM; value ranges from 9.02 to 9.42
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 359.52, ALogP 4.81, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-DPUNPDONSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): NCCc1ccc(O)cc1
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1
Measurement: EC50 = 228.12 nM (pChEMBL 6.639999866485596)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XTGXNLMSCLNMCQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: IYNXMRJUAJBGGM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 238.25, ALogP 2.07, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KCVJFFPTBQROJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-CABCVRRESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VZTUIEROBZXUFA-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): N[C@@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): CNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21
InChIKey: UKFCIGJAJAIROZ-CABZTGNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(O)CN1CCCC(CS)C1=O
InChIKey: YQRNEFFCJKUMIN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 203.26, ALogP 0.24, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VKJGBAJNNALVAV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIKey: RLQYRXCUPVKSAW-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: FAWFMBVZCOQNTH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.32, ALogP 2.21, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
InChIKey: HDAQKLAKMZNBQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M1 (10 uM)
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1nnnn1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: RQFZXRBHFPOWSM-QCVDVZFFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.45, ALogP 2.82, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: NTDIRNUKAZNMSW-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase in liver cell preparation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ARLHGKGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccccc12
InChIKey: VEBIXPCJYGGBAF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Compound was evaluated for inhibitory activity against C1r serine protease in assay 2 at t=60 min.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12
InChIKey: PBKSJCYTPFAFGU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.14, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=c1oc(Nc2ccccc2F)nc2ccccc12
InChIKey: GNYYAKGNULJHJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-AWKYBWMHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: QCCHBHSAIQIQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using DL-glyceraldehyde as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-FQEVSTJZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory Activity against Human recombinant Aldose Reductase (wild type)
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.64, ALogP 2.85, HBA 5, HBD 1, PSA 81.3, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: MIDZLCFIAINOQN-WPRPVWTQSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human PGI2 receptor by radioligand displacement assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.49, ALogP 3.54, HBA 3, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UXURFMZZZWZYFW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.5, ALogP 3.54, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIKey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey: BCSVCWVQNOXFGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: TZGXQAYCVFGRLH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.47, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HCOFTHTVAIHKKV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 421.47, ALogP 3.65, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C21 (SINGLE PROTEIN), Mus musculus
UniProt: Q91WR5
Assay: Inhibition of mouse recombinant AKR1C21
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: SBPZKNUSQCPAAY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human matrix metalloprotease-13 at pH 7.4
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.56, ALogP 1.55, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): COCCOCOCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: DPDQSBRVGYFIHD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.54, ALogP 2.12, HBA 7, HBD 2, PSA 120.39, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: PSKXAYSNQRZKIG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: LFQCQDFQXKNBRD-OCOZRVBESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human matrix metalloprotease-13 at pH 7.4
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.49, ALogP 4.28, HBA 5, HBD 2, PSA 108.19, QED 0.43
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O
InChIKey: QIKCPSHYSFYKBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 0.32, HBA 6, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: MOVLHCHTKCWLQE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.52, ALogP 3.57, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZOSFRKHRZHSICA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.52, ALogP 3.27, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): NCC(c1ccccc1)c1ccccc1
InChIKey: RXMTUVIKZRXSSM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1
InChIKey: XFLXFAKGEAQTOI-MIHMCVIASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.53, ALogP 3.16, HBA 5, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): CO[C@H](C#Cc1ccccc1)C(NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: AXDNELHYOHIRLD-MIHMCVIASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.6, ALogP 3.87, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: ZSZSGGNFCMWYDF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human matrix metalloprotease-13 at pH 7.4
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.55, ALogP 3.33, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C1=C(c2cccnc2)C2CC[C@H](CC1)N2
InChIKey: BACMDOCEIHERJI-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: IAUCJCVFWZNVBL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated to inhibit the trypsin enzyme
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.54, ALogP 1.7, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIKey: TYFXGYABSVUPRB-IDCGIGBZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.63, ALogP 4.73, HBA 5, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: IMZMKUWMOSJXDT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UMBHCIONUFCHIP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.57, ALogP 4.25, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3cccc(N4CCOCC4)c3)C(=O)O)cc2)cc1
InChIKey: KMBQQDDLWIEVKL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XHIUPZBXQZTGTG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 497.57, ALogP 5.32, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: FFHXMPKAWWFPSX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.35, ALogP 2.47, HBA 5, HBD 3, PSA 121.8, QED 0.48