lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HSXKKRPCNBMEOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 77 to 129
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 379.46, ALogP 2.89, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: XCNNRVIIVZONIG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.62, ALogP 3.69, HBA 7, HBD 3, PSA 125.38, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SADVQUINRBCGFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 508.67, ALogP 5.38, HBA 7, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: MONBOUGJEZMTMC-UXODFTBXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.56, ALogP 6.54, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.54, ALogP 2.51, HBA 6, HBD 2, PSA 91.76, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ABQSJCCISLWTEW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 535.69, ALogP 4.28, HBA 8, HBD 3, PSA 103.88, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: WLFMHNCEKPWCEA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.53, ALogP 7.06, HBA 5, HBD 3, PSA 82.18, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QTMASMKMHNYBIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.64, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PGLZJHICUYCCJE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.7, ALogP 5.15, HBA 8, HBD 3, PSA 109.87, QED 0.28
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: PYBPORWWSICOQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.91, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: LSYKHZOLABRHPU-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.49, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIKey: YCQLAOZLNOWXCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.51, ALogP 3.86, HBA 7, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SDJKZQGULMYBGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: MOSPFLQQFAUCCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.27, HBA 7, HBD 1, PSA 86.32, QED 0.45
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NOFCQOQRVXQPFU-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 427.5, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.8
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(c2ccccc2)=C3)n(Cc2ccccc2)c1=O
InChIKey: ULFOXVWHSODZOV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 134 to 297 nM
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.47, ALogP 3.37, HBA 6, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CON(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CEGQBPRPWLXVPH-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.49, HBA 4, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in ZR-75-1 cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV in presence of 80% human serum
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JJJBVNGHJNHOOJ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YDIRSUGWDVKQQV-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 2.16, HBA 6, HBD 1, PSA 89.93, QED 0.67
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: WGFKSBGMAMLXIJ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.51, ALogP 2.52, HBA 4, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ZXHAIOXNVXLXCV-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.48, ALogP 2.51, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: QVAYMFRKRLYYBB-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 1.85, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VNMZRJBJBCJYAO-SGIIKHNDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP 3.34, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: COJVQCUDQVAVQA-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21
InChIKey: VVGYTKPWIXNEOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.51, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.61
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1cccs1)C(O)c1cccs1
InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.31, ALogP 2.73, HBA 4, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
InChIKey: VRCZHWKFFVQSEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 2.7 to 4.4 nM
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 350.42, ALogP 2.63, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GZUKLFKXERSHHE-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 2.07, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: KKKFCCNALQNDDX-APTPAJQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IRPATEQVAVNNBW-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 408.48, ALogP 2.29, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIQYLVZSQPVCJP-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 1.4, HBA 7, HBD 1, PSA 110.24, QED 0.61
Compound (SMILES): O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QBESIOYKBFOJER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.81, ALogP 4.52, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=S(=O)(F)Cc1ccccc1
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 2 mins by ELISA
Measurement: IC50 = 52161.7 nM (pChEMBL 4.28000020980835)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-SFZWVAMRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIKey: AJAOWKDQDBTLKO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QWPAMXBSCSNHEB-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.89, ALogP 5.85, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: UEXAJGWZPXRZGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.26, HBA 6, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: CYZKKPBNGQLLEC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.17, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CC(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OCRNJNHHOBFRIH-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 3, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CRUWVSJLOWGZOD-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human recombinant S1P5 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: HIZQEHRFXNVJAN-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.45, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC1.O=C(O)C(F)(F)F
InChIKey: HWARMQUCCBTYDC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BVSUXJNSTYXHEC-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CCCSSACIIIICIG-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: AXHUAVKBBAFMDN-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 2.95, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GJOFKXMSOUVAMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 466.93, ALogP 4.51, HBA 6, HBD 1, PSA 95.86, QED 0.53
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WHWPVAADIVXXOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.9, ALogP 5.97, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: HMQNPUFPJRTPMX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.39, ALogP 2.23, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CHTKDMNAVPLLMT-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.61, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIKey: NWQOHMPKBUBTDP-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 1.21, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JVITVXNLPKMREE-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.27, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDMKIFMTXQQFKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FNRSTHWPSNXENQ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: SEVGDNHYESBDRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: QCWCXCPPQKWURU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 1.95, HBA 6, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): CCCn1c(=O)c2c(nc3n2C(C)C(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: VDRIWCZLIFRTAN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.42, ALogP 2.8, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): O=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXKONPRDDOBL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.85, ALogP 4.73, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: FHIQLPQRFYGADP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: IUZYEVSRBUMFHK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.86, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): O=C(C(=O)c1cccs1)c1cccs1
InChIKey: UNWKVSDABPCZMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C(C(=O)c1ccsc1)c1ccsc1
InChIKey: JMJXLGSQHPIURJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KPHPMMKWXLUBTK-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.4, ALogP 1.96, HBA 3, HBD 2, PSA 89.42, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: JJLBWQQUCJCGRT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.47, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2C19 dissolved in acetonitrile/methanol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1
InChIKey: SMCRKNZAMTWIDL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.86, ALogP 5.62, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMRSRBAGXHRVKS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): O=C(C(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIKey: LKRFGEDFCXTMMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2C19 dissolved in acetonitrile/methanol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3Br)cc2C(=O)N(C)c2cccnc21
InChIKey: MDBXLJUIYJLGLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.35, ALogP 4.31, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 kinase in intact DHER14 cells
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GLDDBILAEOMQJI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 354.41, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 kinase in intact DHER14 cells; Range = 5-15 nM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VAAWZLDCNFSXON-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: KZFWFFCAGSLUEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.45, ALogP 3.54, HBA 6, HBD 1, PSA 95.86, QED 0.65
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CCC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: KTROZCSOTWUOOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 460.53, ALogP 4.17, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: AJURAEJVSNFUBV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1
InChIKey: OETIZXGALYTAHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-ZAEYVGPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 639.8, ALogP -0.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Antagonist activity at rat P2X1 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.68, ALogP 2.95, HBA 7, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 kinase in intact DHER14 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CCc1cc(C(=O)O)ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC
InChIKey: YMKHMSHTUHYJPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.51, ALogP 4.11, HBA 6, HBD 1, PSA 95.86, QED 0.58
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): C/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-XWCPEMDWSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HHOJHFKKQUQMQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine D2 receptor from rat striatum
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: BLLKMHPEGRBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Effective concentration against canine PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51