lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-GRRGFIRHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence-polarization Binding Assay: The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-βAla-βAla-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) (García-Echeverría et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 μg/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100) and the polarization values were measured after 3 h of incubation using an ULTRA READER (Tecan U.S. Inc).
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: WGABQFRWHDCFEU-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.31, ALogP 0.36, HBA 9, HBD 2, PSA 120.56, QED 0.71
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-ZETCQYMHSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-SSDOTTSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIKey: LXKQSSJIYWOEPP-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.31, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.63
Compound (SMILES): CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PLXYHOBIHWLDSZ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.3, ALogP 0.05, HBA 9, HBD 1, PSA 117.4, QED 0.72
Compound (SMILES): COC(=O)COc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: BSJTVVGTMDAIPO-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.78, ALogP 8.69, HBA 4, HBD 0, PSA 44.76, QED 0.23
Compound (SMILES): CCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: XLWMEOLIGYXVRQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 462.63, ALogP 6.23, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: MPFYKLBCIDCZJG-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.71, ALogP 7.4, HBA 5, HBD 1, PSA 82.06, QED 0.18
Compound (SMILES): C/C(=C\COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: GLIRWLJIRNITTL-LTBGKYDCSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 586.85, ALogP 9.09, HBA 5, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: AVEDYHXFWITSAP-CZHHEZJISA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.69, ALogP 7.12, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: KZJJOGVNMJKCMR-RQALOGEDSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as increase in amyloid beta 38 generation after 24 hrs by ELISA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.08, ALogP 9.06, HBA 2, HBD 1, PSA 42.23, QED 0.3
Compound (SMILES): C/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: VXRDMDBFZQPZFB-HCKKOKALSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 552.24, ALogP 11.02, HBA 2, HBD 1, PSA 42.23, QED 0.18
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-ADUHFSDSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: DLJWNISVSXDVIC-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.51, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: XCHAEIXVWCULFP-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.59, ALogP 6.69, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: OJZKZGVSDVRSAW-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.67, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C/C(=C\COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: DMIFJFOCRQPHBQ-GJRZQOFLSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 528.82, ALogP 9.54, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: ZBVJDDJVOXZAKW-QUIOSVDYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 454.65, ALogP 7.58, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: BBFCQQTZKFDANQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 420.55, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.4
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 R96M mutant using CrCoA as substrate by UV-vis spectrophotometric analysis in presence of non pre-equilibrated NAD+
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of PXR (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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]1CCC[C@@H]1O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: BPFQMWZMSDPOCI-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: NNHDILPNEWHAFE-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.02, ALogP 3.05, HBA 4, HBD 3, PSA 95.66, 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 HCC-1-induced chemotaxis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: RSEPHLOGMONLPT-OFNKIYASSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: UTGYFIZUYRNNRM-YKSBVNFPSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.01, ALogP 4.12, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: LSDMSWMTGQIHRK-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(F)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: HUEQAFBTLSJEBL-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
InChIKey: WSBKXEFDERVRCY-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(F)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
InChIKey: DYZJSEXRMHVHQP-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1
InChIKey: OMJBIVQFVWRCFH-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(F)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1
InChIKey: AXEGOIFVSCVHQA-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): COc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: DEXUFEXBFAJKNS-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 704.78, ALogP 6.55, HBA 11, HBD 1, PSA 150.34, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3F)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ZIJYBRHNQICJRS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 692.74, ALogP 6.68, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c(C)c1
InChIKey: WVIAPFYMQGPOBJ-LRZAQUMYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): Cc1cccc(C)c1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: ABZWZWCOZORHIB-LVIBBYQVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3cccc4ccccc34)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ABAFUEDZNZDZEN-RMUOXLJFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 724.81, ALogP 7.69, HBA 10, HBD 1, PSA 141.11, QED 0.18
Compound (SMILES): C#CCC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: VPGLBWRUBBOYIG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.39, ALogP 5.79, HBA 7, HBD 2, PSA 91.13, QED 0.25
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B in human HT-29 cells assessed as phosphorylation of histone H3 at Ser10
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RFKWZWJQRQCLJF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.37, ALogP 5.78, HBA 7, HBD 2, PSA 91.13, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCC(=O)NO)nn1
InChIKey: FCAUHGBKWVFDBE-PJPYIVHJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.54, ALogP 3.01, HBA 7, HBD 4, PSA 120.5, QED 0.42
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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(CCCCCC(=O)NO)nn1
InChIKey: JGSFOAQPGBGFFT-DRQOZCJDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.6, ALogP 3.79, HBA 7, HBD 4, PSA 120.5, QED 0.28
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.65, ALogP 4.57, HBA 7, HBD 4, PSA 120.5, QED 0.23
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1
InChIKey: NIPBEOJRUSKLGA-CUXNAULPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4 DBD-fused human ERalpha LBD expressed in HEK293T cells assessed as inhibition of estradiol-induced transcriptional activation after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 643.83, ALogP 7.89, HBA 7, HBD 2, PSA 92.51, QED 0.05
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1
InChIKey: QMIYTBVVEXLKCW-CUXNAULPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4 DBD-fused human ERalpha LBD expressed in HEK293T cells assessed as inhibition of estradiol-induced transcriptional activation after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 633.83, ALogP 8.35, HBA 5, HBD 3, PSA 90.9, QED 0.04
Compound (SMILES): c1ccc2[nH]c(NC34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: ZRJGSOYDMCTPLP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
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: 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 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: 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 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 Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 390.42, ALogP 2.52, HBA 6, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3ccc(F)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VDHVQTLHHZZTMJ-GWNIIIPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig brain membrane KOP incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.55, ALogP 3.02, HBA 8, HBD 1, PSA 78.49, QED 0.39
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 human recombinant wild type LRRK2 using biotin-LRRKtide as substrate preincubated for 15 mins prior to substrate addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.55, ALogP 3.32, HBA 9, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: LXYYLBIHTZIBPN-JXHGYLODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.53, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: ABLVJJLALUMAFD-BJXGRRSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: ULFLOZLOXIDGJI-BJXGRRSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: ONUPTIBKDOMBGJ-QQZIBPAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.59, ALogP 4.12, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: KEEJLBRJMJHMCJ-RTOPKKFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor (unknown origin) after 1.5 hrs
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VYMILMYEENZHAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)ccn1
InChIKey: DRRLHDVXGXINDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.51, ALogP 4.32, HBA 4, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JNPWHXLRBKEIPP-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.45, ALogP 4.46, HBA 4, HBD 3, PSA 88.69, QED 0.61
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 human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 = 4600 nM (pChEMBL 5.340000152587891)
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 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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.48, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-CYBMUJFWSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
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 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 = 320 nM (pChEMBL 6.5)
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: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 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 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 = 410 nM (pChEMBL 6.389999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
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-SSDOTTSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PIK3CD (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in baculovirus-infected insect cell microsomes assessed as 7-methoxy-4-trifluoromethylcoumarin conversion to 7-hydroxy-4-trifluoromethylcoumarin 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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2