lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KZUDZUZMYZXWMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma transfected in COS7 cells co-transfected with pGAL5-TK-pGL3 and pRennilla-CMV incubated for 39 hrs by dual luciferase reporter assay
Measurement: EC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.45, ALogP 5.4, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZEYIZECLDRGABH-YTLFQUOJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1180.1 nM (pChEMBL 5.929999828338623)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: SVPPYXRDCMLVCS-ZDWMMQFTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 728.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: TYTXOQRHPHSGAQ-SCNQDDDRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 938.18, ALogP 5.75, HBA 16, HBD 3, PSA 216.47, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: YCTGEAPAXFTUMC-FMXQELKESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 952.2, ALogP 6.14, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZGZSTYPWLYTVAD-ABGCUVEISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3203.1 nM (pChEMBL 5.489999771118164)
Descriptors: MW 966.23, ALogP 6.53, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(F)c3)ccc21
InChIKey: GPRNOKUZUDPQPW-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.48, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(Cl)c3)ccc21
InChIKey: DVLRTIHPXYOHAH-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.93, ALogP 6.26, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(Cl)cc3)ccc21
InChIKey: RAYIEESUEYVCGS-SNAWJCMRSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.97, ALogP 6.77, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3ccccc3)cccc21
InChIKey: WZFRILPOLZMIQF-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WMBHFEGLMDPHMG-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal 6-His tagged recombinant VEGFR2 Kinase domain (unknown origin) expressed in baculovirus expression system incubated for 30 mins in the presence of [33p]-ATP by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.36, ALogP 3.18, HBA 3, HBD 3, PSA 99.26, QED 0.72
Compound (SMILES): O=C(C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1)N1CCC(O)CC1
InChIKey: BLNGFNJDCGJBOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 514.67, ALogP 4.64, HBA 7, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): NCC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: ODSGBOBNCVJRCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.54, ALogP 1.89, HBA 8, HBD 2, PSA 109.5, QED 0.61
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: KDAMKKZQWJAXRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.53, ALogP 2.98, HBA 7, HBD 2, PSA 106.26, QED 0.64
Compound (SMILES): CCNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: PCYFLHMWWBXNAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.58, ALogP 3.64, HBA 7, HBD 2, PSA 92.27, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1
InChIKey: PPYCLGKXKHJXMI-WUXMJOGZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.43, ALogP 4.03, HBA 6, HBD 1, PSA 90.65, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1ccccc1
InChIKey: DLFPOODQJJMTHD-OUKQBFOZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: OEQCWJRAIYMJTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.27, ALogP 2.84, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: RVWHJEXFBMRDTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 5614 nM (pChEMBL 5.25)
Descriptors: MW 475.27, ALogP 2.72, HBA 6, HBD 0, PSA 67.67, QED 0.62
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(O)c3ccc(F)cc3)CC2)n1
InChIKey: JNDVWGDRNWQCLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.28, ALogP 1.81, HBA 5, HBD 1, PSA 61.6, QED 0.83
Compound (SMILES): CO/N=C(/CN1CCN(C(=O)c2nn(C)cc2Br)CC1)c1ccc(F)cc1
InChIKey: FDUKUFJFCLLMNB-JWGURIENSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.3, ALogP 2.13, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): Cn1ccc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: SGCIVAJSWROLHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.36, ALogP 1.2, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: PBMOMMUCOYVEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.41, ALogP 3.75, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YCWVGXHIBUBRER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SARQYPUTTRFHLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: BAUZWUSZPXPFMT-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21
InChIKey: FRYNIFVMXQRIQJ-OUKQBFOZSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21
InChIKey: FOJCDLICPXTWMB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.48, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21
InChIKey: HSDFFHIZEGNLSD-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 425.29, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(C#N)cc3)ccc21
InChIKey: NDBCFJNXVCOSEG-BBELGVGPSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.54, ALogP 5.98, HBA 3, HBD 0, PSA 36.26, QED 0.44
Compound (SMILES): CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: ZACCEWDQLIBKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.61, ALogP 4.02, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: XJHFJRVRIHZMMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.64, ALogP 4.27, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): O=C(NCCO)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: FALCGXVDMFJLNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.58, ALogP 2.61, HBA 8, HBD 3, PSA 112.5, QED 0.48
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: UAMLGEIEHRHDDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 529.69, ALogP 3.71, HBA 8, HBD 2, PSA 95.51, QED 0.46
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: CDEPFBOADPQNNG-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.29, ALogP 4.56, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: PDYXYPKVUYSKGI-DHZHZOJOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.29, ALogP 4.86, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: SFJZQFDOUQNSBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.32, ALogP 3.95, HBA 5, HBD 1, PSA 76.52, QED 0.7
Compound (SMILES): Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C
InChIKey: LYZJUWAXRYJYPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 423.29, ALogP 2.27, HBA 5, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
InChIKey: YGGFKWOPUZGHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 409.26, ALogP 2.26, HBA 4, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n[nH]1
InChIKey: KSDRDHTWNXOAEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 1.5, HBA 4, HBD 1, PSA 69.3, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C
InChIKey: VYLNMUMHHZDSFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 1.51, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C(C)(C)C
InChIKey: JYUUSZZMODAODC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.73, HBA 5, HBD 0, PSA 58.44, QED 0.76
Compound (SMILES): CN(C)c1nc(N)c(C#N)cc1C#N
InChIKey: NSLIVVHNPDGPLG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.21, ALogP 0.47, HBA 5, HBD 1, PSA 89.73, QED 0.69
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCC2)nc1N
InChIKey: SDLSAJBSFZJZJF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 1.01, HBA 5, HBD 1, PSA 89.73, QED 0.75
Compound (SMILES): FC(F)CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: WDONHKNAYNXFMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.47, ALogP 4.78, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: XPJMTJRBFHPHRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SPOINIWQULRMHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: SABMFDYGMZQFQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: PFNUVBPVMKJIAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-IBGZPJMESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-LJQANCHMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-NRXURXQESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-PCUWGRHASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): OCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GZHZMFFLSDMMTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 280.33, ALogP 2.49, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CNc1cc(-c2cc3cnccc3c(NCCCO)n2)ccn1
InChIKey: WZOQKGRFRIFIEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.37, ALogP 2.53, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GAEKZIARZJRZTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.8, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CLMUJDJFMCAVDV-XNTDXEJSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FJNDONBFGMVFMC-OVCLIPMQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: ZZOJKBVNKSLMJV-NTEUORMPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: YAGOGGKRKVPLQS-NTCAYCPXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccccc1[N+](=O)[O-]
InChIKey: JMYLFVSPTDNRNL-JXMROGBWSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.26, ALogP 4.46, HBA 6, HBD 0, PSA 90.92, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: KFRHIFMJBBRWCK-XCVCLJGOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1
InChIKey: YORHQLZAHABKTK-RMKNXTFCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): Cc1nc2nc(C(=O)N3CCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BULFOJDUFCMBCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.3, ALogP 3.71, HBA 5, HBD 1, PSA 76.52, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MNRQGIJBOGTUFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 420.3, ALogP 2.94, HBA 6, HBD 1, PSA 85.75, QED 0.7
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MKQAIAUZISXSET-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.33, ALogP 3.38, HBA 6, HBD 2, PSA 94.54, QED 0.66
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCN(C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ORIQRARKZNLBOY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 475.42, ALogP 4.07, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: QUDDUNFBOHGRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.81, ALogP 1.85, HBA 5, HBD 0, PSA 58.44, QED 0.78
Compound (SMILES): CCn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: BGSXCNQHFNNWSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.84, ALogP 2.34, HBA 5, HBD 0, PSA 58.44, QED 0.75
Compound (SMILES): O=C(CN1CCN(C(=O)c2n[nH]cc2Cl)CC1)c1ccc(F)cc1
InChIKey: FCJTZKPTETVWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 350.78, ALogP 1.84, HBA 4, HBD 1, PSA 69.3, QED 0.85
Compound (SMILES): Cn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: MEFMKXUHBCMRKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.36, ALogP 2.22, HBA 5, HBD 0, PSA 58.44, QED 0.59
Compound (SMILES): Cn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: AWERQXNYLVECDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.26, ALogP 1.8, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCCC2)nc1N
InChIKey: GEOCCMFIEDKQAI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 227.27, ALogP 1.4, HBA 5, HBD 1, PSA 89.73, QED 0.78
Compound (SMILES): N#Cc1cc(C#N)c(N2C3CCC2CC3)nc1N
InChIKey: UNGNQNNRZDERAB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 1.54, HBA 5, HBD 1, PSA 89.73, QED 0.8
Compound (SMILES): N#Cc1cc(C#N)c(N2CCC(O)CC2)nc1N
InChIKey: KWFRXMIINOGFJH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 0.37, HBA 6, HBD 2, PSA 109.96, QED 0.74
Compound (SMILES): N#Cc1cc(C#N)c(NCCO)nc1N
InChIKey: HLPDOEMXQFBTQK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.21, ALogP -0.19, HBA 6, HBD 3, PSA 118.75, QED 0.63
Compound (SMILES): C#CCNc1nc(N)c(C#N)cc1C#N
InChIKey: XXBKLGUVQBNQSP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.2, ALogP 0.45, HBA 5, HBD 2, PSA 98.52, QED 0.67
Compound (SMILES): N#Cc1cc(C#N)c(N2CCC(Cc3ccccc3)CC2)nc1N
InChIKey: JBPGOHXUAGSICA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 2.87, HBA 5, HBD 1, PSA 89.73, QED 0.94
Compound (SMILES): CN(C)c1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: VRSXWMVVYDRJLI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.14, HBA 5, HBD 1, PSA 89.73, QED 0.9
Compound (SMILES): FCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YCXKREHMDGDOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: CZPHWPDUDLEVFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YVFOUXAUJUJYKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GWBXCMYQCTUKHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: PHIMDBFVULXZSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: DIZACSOTRSXCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: XNWDRALEEPGBHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.5, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.74
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1
InChIKey: MTXHXAFTVABHOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.45, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCOCC3)c2)nc(N2CCNCC2)c1
InChIKey: YKWMQNUCOUUHQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.47, ALogP 1.24, HBA 7, HBD 3, PSA 105.4, QED 0.71
Compound (SMILES): CC(C)Nc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: KKMZQQWZVBKDFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.43, ALogP 1.47, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MSHQFDKNDZQDDH-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: JEMKIWNHLLSANA-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1
InChIKey: PQWJPEYTAXZWTL-SDNWHVSQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1
InChIKey: MDOFFYPSLKIDGH-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ZZPBFUMULMNIMG-CCEZHUSRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): Cc1nc2nc(C(=O)NCCN3CCCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: RTQKTWYQOVSVLC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.4, ALogP 3.69, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cc1nc2nc(C(=O)N3CCNC(=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: KRTKHGSZOGTURQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 433.3, ALogP 2.04, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: XVKWLASBXAWEPG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.35, ALogP 3.72, HBA 6, HBD 1, PSA 85.75, QED 0.64
Compound (SMILES): Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BYPUTAKAOUIYHF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.41, ALogP 2.23, HBA 7, HBD 2, PSA 122.69, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1
InChIKey: KDGPFASOCRGLCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3714 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.46, ALogP 2.96, HBA 5, HBD 0, PSA 58.44, QED 0.61
Compound (SMILES): N[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: NDENTRIWSKFVRD-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.36, ALogP 2.72, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): NC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: FGYJTOWYYAFSCE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.81, ALogP 3.24, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): NC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)cc1
InChIKey: KAEBHMJJUDBKAM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.79, ALogP 3.37, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C(N)c1ccc(Cl)cc1
InChIKey: WFSCKXAZYAROMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.91, ALogP 3.31, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIKey: ZNQDXDRNOWMSCF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.06, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(N2C3CCC2CC3)c(C#N)c1-c1ccccc1
InChIKey: YAHPEZGFSPWRGR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 315.38, ALogP 3.21, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(NCc2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: MWIMWAHNRBQFLD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 3.69, HBA 5, HBD 2, PSA 98.52, QED 0.76
Compound (SMILES): COc1nc(N)c(C#N)cc1C#N
InChIKey: HTEUKHLMAXXMMD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.16, ALogP 0.42, HBA 5, HBD 1, PSA 95.72, QED 0.66
Compound (SMILES): CCOc1nc(N)c(C#N)cc1C#N
InChIKey: IDXGYGARHLNCMN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.19, ALogP 0.81, HBA 5, HBD 1, PSA 95.72, QED 0.74
Compound (SMILES): N#Cc1cc(C#N)c(OCCCc2ccccc2)nc1N
InChIKey: IDAPRJSQCWMDKN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.42, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): FCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: LYTRMOLMTBLUAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: YLTFHKSBGVTTMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: SNNROGFAGCOBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: KFYKXJYCULQGMU-PTNGSMBKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 457.51, ALogP 2.29, HBA 5, HBD 3, PSA 136.64, QED 0.57
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: MEKHYJNJENZTPN-LGMDPLHJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.55, ALogP 2.83, HBA 5, HBD 3, PSA 136.64, QED 0.54
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: SWQVIBOZAHRMDS-JXAWBTAJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.57, ALogP 3.22, HBA 5, HBD 3, PSA 136.64, QED 0.52
Compound (SMILES): Cn1ccc(Nc2cc(-c3cc(C(N)=O)cc(N4CCNCC4)n3)ccn2)n1
InChIKey: HCMOZLPTNMKKAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.44, ALogP 1.13, HBA 8, HBD 3, PSA 113.99, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1
InChIKey: VDRJYOAEHZMFEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.89, ALogP 3.05, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCC3)c2)nc(N2CCNCC2)c1
InChIKey: LRYNHRWGDADZKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.47, ALogP 2.01, HBA 6, HBD 3, PSA 96.17, QED 0.75