lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: GAYSOZKZPOVDSB-HZMBPMFUSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2Cc1ccccc1
InChIKey: MNYDYTBKWLQSFM-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.5, ALogP 5.05, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(P(=O)(OC(C)C)OC(C)C)C2Cc1ccccc1
InChIKey: SZAYGEGMVFXKFT-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.61, ALogP 7.37, HBA 5, HBD 0, PSA 57.23, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCNC2Cc1ccccc1
InChIKey: CEXJLJZSVFHBKS-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.47, ALogP 4.7, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): SCCNCc1cc(-c2cccc3ccccc23)cc(CNCCS)n1
InChIKey: ZTNYDRGHMAAJMX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]farnesyl pyrophosphate binding to human farnesyltransferase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.59, ALogP 3.94, HBA 5, HBD 4, PSA 36.95, QED 0.33
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human NR1-1a/NR2B expressed in mouse L13-E6 cells assessed as inhibition of glutamate-induced excitotoxicity incubated for 16 hrs by LDH release assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at NR1/NR2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at pH 7.6 at -40mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells by patch-clamp method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CCO)CC1
InChIKey: GQWTVJMIDSRUDL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.46, ALogP 3.19, HBA 4, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: KDFCROJYVJQVQK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 256.23, ALogP 2.39, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: QCDHQOJQZWJDKD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 524.85, ALogP 4.9, HBA 3, HBD 0, PSA 60.14, QED 0.35
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CCOC2CCCO2)CC1
InChIKey: BALBTHVJTPFUOX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.55, ALogP 4.35, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CO)CC1
InChIKey: GQADNNZAPLRKMD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 333.43, ALogP 3.15, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) by bovine FTase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccc2ccccc23)CC1
InChIKey: ASUOWQNSLNMXFU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.43, ALogP 4.29, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H]1CCC(=O)N2C[C@H](CCC(=O)O)[C@H]2C1
InChIKey: SEOIFQJAALNJAH-SDDRHHMPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin (GST-3Fn8-11) binding to recombinant soluble mini integrin alpha5-beta1
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 353.42, ALogP -0.53, HBA 4, HBD 5, PSA 148.61, QED 0.22
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CSc2ccccc2-3)CC1
InChIKey: HTBGXIVKSXVHMI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.49, ALogP 4.26, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: MOCUABRQFZUWQK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.86, ALogP 4.84, HBA 3, HBD 0, PSA 60.14, QED 0.36
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=C(Br)c3cc(Br)cnc32)CC1
InChIKey: GJOYCZXIAXQQNR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.74, ALogP 5.95, HBA 3, HBD 0, PSA 60.14, QED 0.27
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
InChIKey: FYTHCBFIMNBITR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.85, ALogP 5.23, HBA 3, HBD 0, PSA 60.14, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCc1c(N3CCOCC3)nc3ccccc3c1-2
InChIKey: GVKYKXIVDNYOIK-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 316.4, ALogP 3.84, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCC2CCCCC32)CC1
InChIKey: AFZCODAIYOWGDR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-LLVKDONJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(N(C)C)nc2OC)C1
InChIKey: JHFICXQBISNVSL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 414.35, ALogP 1.28, HBA 6, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cc1nc(Cc2nc(-c3ccccc3)cs2)c[nH]1
InChIKey: FKFBYJVHZIMCID-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(NCC(=O)O)(C3)C1)C2
InChIKey: NXGLEBXBWYBWMR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to isolated integrin alphaIIb-beta3 at 50 uM.
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 494.68, ALogP 2.93, HBA 6, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): c1ccc2c(-c3csc(Cc4c[nH]cn4)n3)c[nH]c2c1
InChIKey: ODDPLBWNLOOBIF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.36, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): N=C(N)NCc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ATBPRFXCCZLQCU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 271.35, ALogP 2.27, HBA 3, HBD 4, PSA 90.58, QED 0.43
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): c1ccc(-c2csc(Cc3c[nH]cn3)n2)cc1
InChIKey: TVRYIDIUBFYXFE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 241.32, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C
InChIKey: OOMNDFSUKBZAFZ-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.7, ALogP 0.52, HBA 8, HBD 5, PSA 139.62, QED 0.18
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XAZOEZNXZFURMS-WCBFGBOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS4A-NS3 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 698.82, ALogP 5.63, HBA 8, HBD 3, PSA 156.39, QED 0.28
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Cc1nccn1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: FBOSKNMUTXENHA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 3.84, HBA 4, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine Farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZJAWVBLMRPEUPW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XAZOEZNXZFURMS-WCBFGBOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of C-terminal HCV NS4A-NS3 protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 698.82, ALogP 5.63, HBA 8, HBD 3, PSA 156.39, QED 0.28
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: TZUKARBKFHPFDV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 294.38, ALogP 3.91, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma-2
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Human farnesyl transferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma-2
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): N=C(N)NC(=N)Nc1cc(Cl)cc(Cl)c1
InChIKey: BUXACHZAYWAZJL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: DAEFUOXKPZLQMM-AUDZWCKFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: VEAVPXNJUXKCMP-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 543.47, ALogP 4.14, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: VFERYMAJLJQGAI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.38, ALogP 3.47, HBA 2, HBD 2, PSA 39.26, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: XVFGXBXVSHPQNQ-OALUTQOASA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 501.39, ALogP 2.97, HBA 5, HBD 2, PSA 113.01, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SPYRCTMYBNFJRX-ROUUACIJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.36, ALogP 2.66, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): Oc1ccc(CCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: UCKTTZKQUGCZHG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: CSMQOKNTHTXJFG-OFVILXPXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 557.5, ALogP 4.53, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): Oc1ccc(CCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: NVPKBSOCBDWMOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.41, ALogP 3.86, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JNMQDVKBQWASOW-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.47, ALogP 4.14, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3
InChIKey: MFXSVCSYLUFTCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.46, ALogP 4.56, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Oc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3
InChIKey: YCIBMWQGZACCDD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3
InChIKey: MPZLFTZGBNRYRC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Induction of cereblon-mediated ikaros degradation in human DF15 cells expressing ePL-tagged ikaros after 4 hrs by luminometric analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): c1ccc(CCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: YFYZEFKGAQBXJD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(F)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BFUXXUCYXDKBGL-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.34, ALogP 2.1, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc(OC)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: SSWGMDXEHBHBHE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.38, ALogP 1.97, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: QRVJINBBPOWTHS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.38, ALogP 1.97, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(C)C1=O
InChIKey: JWIIKHRJOUQCQG-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.25, ALogP 1.31, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(C(=O)c2ccco2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DSYPQICAGKUAFT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.32, ALogP 1.12, HBA 9, HBD 1, PSA 131.7, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc(-c2cc3ccccc3s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DHUYKFJRTOWJRA-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.44, ALogP 3.18, HBA 8, HBD 1, PSA 101.49, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(Cl)s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: CRDXILZNMTVNLW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.82, ALogP 2.68, HBA 8, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): N=C(N)NC(=N)Nc1cc(Cl)cc(Cl)c1
InChIKey: BUXACHZAYWAZJL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3-mediated adhesion of human cells M21 cells
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/Kv7.3 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer assessed as dissociation constant using PGC-1alpha as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against rat 5-hydroxytryptamine 3 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assessed as slope of fluorescent signal by FluxOR fluorescent dye based assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83