lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: LIWXQSMSAZJCQT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.5, ALogP 2.69, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)c2)s1
InChIKey: HVZMOWIGUYIFDP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.54, ALogP 3.55, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCCC2)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: KVSJQCPJNCQNHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: YTZJKHFYHKBULK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.47, ALogP 2.3, HBA 6, HBD 2, PSA 114.1, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
InChIKey: NGSUGGPEIWGUBD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.48, ALogP 2.55, HBA 6, HBD 2, PSA 125, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)C)n1
InChIKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2CCC2)n1
InChIKey: LZHWZDRNJFDAFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.48, ALogP 2.66, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1cc(C(C)C)ncn1
InChIKey: LPGCHHIWVTYXEA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F
InChIKey: XQOYOWADRSYAQH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F
InChIKey: ZVNMRMIIUKAYGM-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.9, ALogP 4.18, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1
InChIKey: ILYIIUXVBQOOOQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.51, ALogP 2.24, HBA 7, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C)CC2)n1
InChIKey: URGNTPNJBQTGQN-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.48, ALogP 2.44, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KWLDLGIOWAILFT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.5, ALogP 5.55, HBA 5, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-ZETCQYMHSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2B (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: UGTHQAXCCBBNQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.39, ALogP 4.01, HBA 5, HBD 2, PSA 80.9, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
InChIKey: RITGMCAEZVMEQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.77, HBA 8, HBD 1, PSA 73.15, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWYEXCPHKZKIR-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGlu1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): Cc1ccc2c3c1-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: DSKGEPOZUVDBND-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2ccc(Cc3ccccc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BXLGENWYVONDKU-FSRHSHDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 357.45, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CN1CCc2ccc(CO)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: IRXYRIKDFYHMOS-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.35, ALogP 2.34, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)cc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: CEZDNVUWAICKSL-FSRHSHDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.45, ALogP 4.15, HBA 4, HBD 3, PSA 63.93, QED 0.59
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PHJYNOVRHXVAMX-VZYDHVRKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.51, ALogP 5.3, HBA 4, HBD 3, PSA 63.93, QED 0.38
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-MHZLTWQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-HHHXNRCGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) expressed in baculovirus-infected insect cell microsomes assessed as 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin conversion to 3-[2-(N,N-diethylamino)ethyl]-7-hydroxy-4-methylcoumarin after 45 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 638.82, ALogP 3.45, HBA 6, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-GDLZYMKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1cccc2cc(-c3cc(O)c(O)c(O)c3)c(=O)oc12
InChIKey: HJKYWSHJOUJHRM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.44, ALogP 0.99, HBA 10, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of sirtuin 3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1297.3
Compound (SMILES): O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12
InChIKey: UMHOHNRDOOBXDJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: JXMPAYPDNCDBDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: LCSJDSADPYDRJY-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: IKMJAJWWCYQNSA-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1c2ccccc2C[C@@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CN1CCN2C(=O)c3ccccc3C[C@@H]2C1
InChIKey: QDYRRVYBEFMEOR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 216.28, ALogP 1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIKey: OYBHRGMWPCZYQN-SKDRFNHKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 216.28, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: MAFYWOPXNIVLKX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: CDLMZKDZYUQZKZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12
InChIKey: ANCCVNZGJCOSCD-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 242.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12
InChIKey: SNGLXIKSHSJVQV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIKey: MRSMCAHWRPSCMM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: SMHSRODEABPMTJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: JXSIQDNOWJXKMJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: YYGBLBKESVVWBU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: HXKWNDDYELCXPF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: UBBZCPBZRDCZAF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: KQELAZSIHMTNEP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 244.34, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1c2ccc(C(F)(F)F)cc2C[C@@H]2CNCCN12
InChIKey: UNIHDWQKCZLGDT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIKey: SEPQVNVDUYDVKG-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: ARGOOWZEEGWQMW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: DUASGPJPDRYCSI-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: PIDNBCLTDPVQNH-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: UCSAFIUXBDXOND-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: YCDSZCGMPUCYDQ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: HIRAHSKWRNEADM-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 246.31, ALogP 1.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: DXXYZQKYSNINFR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 260.34, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: VXTVXKNGQJWYSP-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.31, ALogP 1.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: JIMJRRKWNUZDBN-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1C[C@@H]1CNCCN1C2=O
InChIKey: HATSPAUQABBECE-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C)ccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: ZYDTYBMBYADEAB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C1c2ccc3c(c2C[C@@H]2CNCCN12)OCCC3
InChIKey: GXGBTFXHCGUKEQ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.32, ALogP 0.98, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIKey: KGYOIHNXJRJXJD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-ITYLOYPMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl assessed as dissociation rate by surface plasmon resonance assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIKey: BIGPXXAUSQLTQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1
InChIKey: RDOCWZZBWYKNCK-ZMOGYAJESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl assessed as dissociation rate by surface plasmon resonance assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.45, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VVEBCFHKQVSMJG-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl assessed as direct binding constant at steady state by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 1 hr by competitive binding assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)NCCSc1c[nH]c2ccccc12
InChIKey: NPQPYCILAYVQJH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGQ3
Assay: Inhibition of Francisella tularensis SCHU S4 FabI R96G mutant using CrCoA as substrate by UV-vis spectrophotometric analysis in presence of non pre-equilibrated NAD+
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.42, ALogP 3.46, HBA 3, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: PTNKPLPRPJERNR-XXBNENTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Assay: For radioligand competition studies, a final concentration of 1x105 THP-1 monocytic leukemia cells are combined with 100 μg of LS WGA PS beads (Amersham, Cat.#: RPNQ 0260) in 40 μL of assay buffer (RPMI 1640 without phenol red, 50 mM HEPES, 5 mM MgCl2, 1 mM CaCl2, 0.1% BSA). The THP-1 cell/bead mixture was added to each well of a 384-well assay plate (PerkinElmer, Cat. #:6007899) containing test compound in 3-fold serial dilution, with final concentrations ranging from 8 μM to 0.14 nM. A final concentration of 0.1 nM [125I]-MIP-1α (PerkinElmer, Cat. #NEX298) in 20 μL assay buffer was added to the reaction. Unlabeled MIP-1α was added in excess to some wells to determine non-specific binding. Sealed assay plates were incubated at room temperature for 12 h then analyzed by LEADseeker.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 439, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-YBNJHJSASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of RANTES-induced chemotaxis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LVYXERPKYAQGKM-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK autophosphorylation in human Karpas-299 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCC(=O)NO)nn1
InChIKey: NQLWXGCRFJUDHZ-XIKCKBGFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.57, ALogP 3.4, HBA 7, HBD 4, PSA 120.5, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
InChIKey: CSZCUROGBVVUSP-VJBPQSTDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.63, ALogP 4.18, HBA 7, HBD 4, PSA 120.5, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
InChIKey: ZSSMDSFVQGDIQQ-IOWGZZRXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.65, ALogP 4.57, HBA 7, HBD 4, PSA 120.5, QED 0.23
Compound (SMILES): c1ccc2[nH]c(NC34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: ZRJGSOYDMCTPLP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): c1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: JUYQSMXGDBGGSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 201.27, ALogP 2.55, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC1CCCCN1c1nc2ccccc2[nH]1
InChIKey: LMKDWQFQVLRLOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 88920 nM (pChEMBL 4.050000190734863)
Descriptors: MW 215.3, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: XXHHOTZUJIXPJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: LIWXQSMSAZJCQT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction of Akt phosphorylation at Ser473 in presence of 0.5% fetal calf serum
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.5, ALogP 2.69, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1CCCN1C(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)c2)s1
InChIKey: HVZMOWIGUYIFDP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 401.54, ALogP 3.55, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCCC2)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: KVSJQCPJNCQNHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 344.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: YTZJKHFYHKBULK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.47, ALogP 2.3, HBA 6, HBD 2, PSA 114.1, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
InChIKey: NGSUGGPEIWGUBD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.48, ALogP 2.55, HBA 6, HBD 2, PSA 125, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)C)n1
InChIKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85