lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of Dyrk3 (unknown origin) by quantitative PCR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: JCHHFNRLYJILLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: KTDZYEPKUCRGMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.5, ALogP 6.33, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MAQRGNLQYZPEBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: DFUGSIMXDLGFTF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.42, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: YOBBOVRZEZSALX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 304.39, ALogP 4.91, HBA 1, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NDGTWBCNSNJJBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 290.37, ALogP 4.52, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor (unknown origin)
Measurement: Ki = 6143 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha 2A receptor (unknown origin)
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1651.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 30 nM by Michaelis-Menten plot analysis
Measurement: Ki = 35.17 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1017.25
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IVQJGLCSKNJIAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]-2MeS-ADP from P2Y12 receptor (unknown origin) transfected in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of Dyrk2 (unknown origin) by quantitative PCR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin)
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha 2C receptor (unknown origin)
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1807.01
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of recombinant rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1651.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -100 mV holding potential incubated for 200 secs followed by acetyl choline stimulation by two- electrode voltage-clamp based electrophysiological method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 10 nM by Michaelis-Menten plot analysis
Measurement: Ki = 31.92 nM (pChEMBL 7.5)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [Na125I]-synthetic URP from human UT receptor expressed in HEK293 cell membranes incubated for 2 hrs by gamma-counting
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1017.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at P2Y2 receptor in human HeLa cells assessed as intracellular calcium mobilization after 10 mins by Fluo-4 AM staining-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1b (unknown origin) by quantitative PCR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to cannabinoid CB1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1807.01
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of recombinant rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1651.9
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 1 nM by Michaelis-Menten plot analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1017.25
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type MET (unknown origin)
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type MET (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type MET (unknown origin)
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1a (unknown origin) by quantitative PCR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin)
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to cannabinoid CB2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1807.01
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of recombinant rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1651.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing G12-polycistronic BRET biosensor assessed as induction of G12 activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1017.25
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of wild type MEK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of wild type MEK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51