lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIKey: QSUSKMBNZQHHPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence polarisation (FP) assay: FP signals were measured with a PHERAstar microplate reader (BMG Labtech) using black, low-binding half-area 96 well plates (Corning). Each binding data point was carried out in duplicate or triplicate. Data were recorded in millipolarisation (mP) units and measured at an excitation wavelength of 485 nm and an emission wavelength of 520 nm. Tris(hydroxymethyl)aminomethane (Tris) assay buffer was used in all binding experiments and consisted of 10 mM Tris, 50 nM potassium chloride, and 3.5 mM 3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate (Chaps) at pH 8.0. The recombinant inactive and active His-tag p38α MAPK used in the ligand binding assays were prepared as described by Bukhtiyarova et al.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.51, ALogP 5.12, HBA 4, HBD 1, PSA 50.94, QED 0.42
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMDMPUVIZFSSCM-NQIIRXRSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.57, ALogP 2.48, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccccc3)cc21
InChIKey: WMNVYPIDBPUURP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.46, ALogP 3.26, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: QEWCDBOSGBDOOY-UZLBHIALSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: HLZPUXJHOJGNRM-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.59, ALogP 1.54, HBA 5, HBD 2, PSA 89.95, QED 0.61
Compound (SMILES): CNC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: VHFKZQZMAGFMSY-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.55, ALogP 2.95, HBA 3, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: PPZNRHXFQCQZMR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibitory concentration against guinea pig liver transglutaminase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 481.56, ALogP 1.53, HBA 10, HBD 2, PSA 165.83, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO
InChIKey: MRBPTYYVXXZQBB-BEFAXECRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Br)cc3)cc2)[C@H]1C(=O)NO
InChIKey: UWPHCZNYIWQCKD-APWZRJJASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3F)cc2)OC1(C)C
InChIKey: XKBNHDVAPLMJLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 451.35
Compound (SMILES): CCSc1ccc(CC(C)N)cc1
InChIKey: WOBAXWXQKSIHCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1N
InChIKey: ODXYYPIOITXURW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 141.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.38, ALogP 3.62, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human cloned wild-type alpha7 nAChR expressed in Xenopus laevis oocytes assessed as channel opening by voltage clamp electrophysiology
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]-SND 919 (0.5 nM) in rat striatal membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral frontal cortex membranes
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: BXZSHOGOEKAIFQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 7552 nM (pChEMBL 5.119999885559082)
Descriptors: MW 272.42, ALogP 3.84, HBA 3, HBD 2, PSA 38.05, QED 0.81
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCC[C@H]21
InChIKey: JABSMABHPFQNPH-FXQIFTODSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12
InChIKey: CXSWMXMKWWOTPK-PZXRDPTESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for cofactor association with recombinant liver X receptor-alpha
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.71, ALogP 6.89, HBA 5, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCCC[C@H]12
InChIKey: BFSHJUMYVDDDRE-OPRDCNLKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 180.29, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCF)c(N)c1
InChIKey: OGVZXKWRLUGGKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.41, ALogP 3.79, HBA 3, HBD 2, PSA 38.05, QED 0.63
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: MEHHCBRCXIDGKZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration to stimulate rat Dopamine receptor D2L mediated [3H]thymidine incorporation into growing cells using mitogenesis assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCCC[C@H]21
InChIKey: WFMGCLWNKZKHCB-CIUDSAMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): C=CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: XEZCTGHRWRPHGS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.43, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.48
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12460.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): Cc1ccc(Sc2ccccc2CN)c(N)c1
InChIKey: PEFLMXJNQRODSP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.36, ALogP 3.19, HBA 3, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Cl)s1
InChIKey: VEZBOQCTMXVJAG-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.8, ALogP 2.82, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cc(N)c(Sc2ccccc2CN(C)C)cc1F
InChIKey: KTFFRYZZEFRULN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 7036 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): CCCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: GZRLZFDDKKLOGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.44, ALogP 4.23, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCCF)c(N)c1
InChIKey: TZHJRGABGIEARJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 4332 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.43, ALogP 4.18, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): NC1=N[C@H]2CCCC[C@@H]2CC1
InChIKey: AEIXJVBMYJIICX-SFYZADRCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): NC1=N[C@H]2CCCC[C@H]2CC1
InChIKey: AEIXJVBMYJIICX-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21
InChIKey: ZBGJAJZKWFRSPU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LHWQBUMJKGGLOH-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 481.47, ALogP 3.85, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C[C@@H]1CC(N)=N[C@H]2CCCC[C@@H]12
InChIKey: WFMGCLWNKZKHCB-VGMNWLOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: OENDJQYCPXNUJP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.91, ALogP 3.79, HBA 9, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)cc1Cl
InChIKey: VJHQQVOFWCXUBZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.35, ALogP 4.3, HBA 8, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: HKCGVSYYAMBCJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CC1CCC(=O)C1=O
InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCC[C@H]12
InChIKey: WFMGCLWNKZKHCB-IWSPIJDZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: JABSMABHPFQNPH-BWZBUEFSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.23, ALogP 1.57, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): CC(=O)C(=O)c1ccccc1
InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 148.16, ALogP 1.46, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZYEONEYSNIUGRA-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.21, ALogP 0.01, HBA 4, HBD 4, PSA 142, QED 0.44
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 258.7, ALogP 3.71, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(F)cc3)nn12
InChIKey: PISRVNOAPOPQHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 296.26, ALogP 1.44, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1c(Oc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: NOWYXMPKECMLMR-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC)nc2c(N)ncnc21
InChIKey: CKJUAZRELOOOMQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: SGKVXDKTNJHBCA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IVUXDMQTCNWTDP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.46, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-KWJLTHHISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FGSBLNUFHHXQKM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.22, ALogP 1.98, HBA 8, HBD 2, PSA 160.88, QED 0.36
Compound (SMILES): CN(C)c1ccc(C(O)C(=O)c2ccccc2)cc1
InChIKey: DGPYFXUBTULRPD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: FLHRNVLCKMTQAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC(F)(F)F)nc2c(N)ncnc21
InChIKey: KMLKYPXEIVGNDC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.39, ALogP 3.87, HBA 7, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: KEAAYBPDOZWODP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.51, ALogP 3.01, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.33, ALogP 2.8, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-UHFFFAOYSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: JGVCISSLGASTTA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.16, ALogP 2.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: HGPFVUUTSFNGNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.74, ALogP 2.26, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 7156 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=4)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1421.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1435.65
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: FJDWNDYYMRLXGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 433.92, ALogP 3.65, HBA 9, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.73, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIKey: QELAVTMDKHSMOP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC1C(=O)CCCC1=O
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC1CC(C)(C)CC(=O)C1=O
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.21, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CC(=O)NC1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)C(O)CO
InChIKey: ARAIBEBZBOPLMB-OIJFIQNFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CC(=O)NC1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](OC(=O)NCCCCCCCCCCCCNC(=O)O[C@H](C(O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)C1NC(C)=O)C(O)CO
InChIKey: BHKMZIKXLVMPKB-JRMOGIPASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 916.98, ALogP -2.98, HBA 16, HBD 15, PSA 435.14, QED 0.02
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21
InChIKey: QGGASVLFFHJUTI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: COCHTDZHHBDUTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIKey: VTZYLBYFMKUSRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): COCO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-OEXSPLCWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: CTWGQTGRSYPVSO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: NTINAJCDYRYMML-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.26, ALogP 2.76, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCC(=O)C(C)=O
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 255.23, ALogP 2.66, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LPUHARRFIWFXIH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.41, ALogP 6.71, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5