lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: GFPSKAXAVWQUOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: SESDSMKBCYCQSU-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 1.21, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: UHNNTTJWQVSHSC-GZMMTYOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.35, ALogP -0.71, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: In vitro binding affinity for Retinoic acid receptor RAR beta
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: In vitro binding affinity for Retinoic acid receptor RAR beta
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for Human Melanocortin 5 receptor expressed in L-cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1570.8
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Affinity for Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10756.7 nM (pChEMBL 4.96999979019165)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cells using [3H]-7 as radioligand
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-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 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2338.8 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1640.97
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 8100.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: PQTNBOHYXFCJGW-GQONXMRXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.68, ALogP 5.62, HBA 6, HBD 3, PSA 105.09, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ES08
Assay: Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based electrophysiology assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1640.97
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZAFVVQFOQPAICY-SHYMYUJTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 553.72, ALogP 6.26, HBA 6, HBD 3, PSA 105.09, QED 0.19
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: In vitro binding affinity for Retinoic acid receptor RAR gamma
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration required for intracellular cAMP accumulation by Melanocortin 5 receptor
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1570.8
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-WVPWFCJLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Affinity for Matrix metalloprotease-7 (MMP-7)
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-hydroxytryptamine 7 human receptors
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured at the serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat hippocampal membrane.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2715.6 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: In vitro binding affinity for Retinoic acid receptor RAR beta
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: In vitro binding affinity for Retinoic acid receptor RAR gamma
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: In vitro binding affinity for Retinoic acid receptor RAR gamma
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Affinity for Matrix metalloprotease-8 (MMP-8)
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15 (MMP-15)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-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 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-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 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7825.5 nM (pChEMBL 5.110000133514404)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]-NT binding to human striatal Neurotensin receptor 1
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16 (MMP-16)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3093.6 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: In vitro binding affinity for Retinoic acid receptor RAR gamma
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 2443.4 nM (pChEMBL 5.610000133514404)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  115 nM (pChEMBL 6.939000129699707)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Affinity for Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRE1
Assay: Inhibition of matrix metalloprotease-26 (MMP-26)
Measurement: IC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26