lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: PTPsigma-(Brain) (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM81
Assay: Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using DiFMUP as substrate after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood basophils assessed as inhibition of both anti-IgE-stimulated CD63 expression
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of SLK (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at LPA5 receptor in human isolated platelets assessed as inhibition of hexadecyl-LPA-induced platelet aggregation after 3 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by HTRF assay
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: RHKHISPXHVJNPF-BEEALFCHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in disrupted human MCF-7aro cells using [1beta-3H] androstenedione as substrate incubated for 1 hrs in the presence of NADPH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.43, ALogP 4.12, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: DLMWCHNLJCOUQC-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5HT1B receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 4114 nM (pChEMBL 5.389999866485596)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: LKVQIMAPGZMTJI-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 5367 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 4681 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret G691S mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: ITKQNORKNISIMB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.13, ALogP 2.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC1COC(NC(C2CC2)C2CC2)=N1
InChIKey: PNHRXBTZWMJDSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.28, ALogP 1.54, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): Clc1ccccc1NC1=NCCC1
InChIKey: DADXHMUZIXRGOH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 194.66, ALogP 2.94, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC1CCC(Nc2ccccc2Cl)=N1
InChIKey: HPOVQRXZQJTUKW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.69, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OWKUHSXPAXOZJT-WTKPLQERSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: UGCNHZMCZNNQJD-KMKOMSMNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: FWPUCXQAXCIWEF-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: RCQBUYJQQICCBG-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: JYTWRSZMGHDDQX-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 4367 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: YOVROXKEMRXXSQ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: CZWRMNRSJXHJBY-WDZFZDKYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 240.27, ALogP 1.21, HBA 2, HBD 3, PSA 69.28, QED 0.66
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 3733 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: FKXJNNCUZKOHOR-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 3593 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: JWKZKADFQDTDIU-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-MCA as substrate after 30 mins by fluorometry
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC
InChIKey: MQSMWZHHUGSULF-QNGWXLTQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by rapid filtration technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.31, ALogP 7.07, HBA 8, HBD 0, PSA 111.16, QED 0.07
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-OZDXXITHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-XACWCOMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.31, ALogP 1.88, HBA 5, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-UPQXCHJVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BTIJKFCQUAULPU-YEPCPMPXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.48, ALogP 6.65, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXDIUCNCCQGFAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.51, ALogP 3.34, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2078.08
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Erg expressed in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: NYDFDOYGLBMQBE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.54, ALogP 6.56, HBA 5, HBD 3, PSA 142.21, QED 0.11
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: HNZRWLKHEWHKDF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.58, ALogP 7.37, HBA 6, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: JBDKNNQQNFOETC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 553.61, ALogP 7.43, HBA 7, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NIWPBUGERDCHNM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.36, ALogP 5.13, HBA 3, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GNSZVDTUBRFWEP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.39, ALogP 5.19, HBA 4, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: AGFTYFBCSBHJMJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.43, ALogP 6, HBA 5, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1
InChIKey: YMJGCDMKYAKFCD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 5.94, HBA 4, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]
InChIKey: AIAQDSCJIHWTKR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.43, ALogP 5.82, HBA 5, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]
InChIKey: WZDNHQNARAEMKS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.46, ALogP 5.88, HBA 6, HBD 2, PSA 161.87, QED 0.15
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Dual specificity protein phosphatase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13115
Assay: Inhibition of MKP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in TNF production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human recombinant LPA5 receptor expressed in rat RH7777 cells assessed as inhibition of hexadecyl-LPA-induced effect
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by HTRF assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 5916 nM (pChEMBL 5.230000019073486)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 2624 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 7971 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5HT1B receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5HT1B receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 7523 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 2624 nM (pChEMBL 5.579999923706055)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT cells
Measurement: Ki = 8867 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret Y791F mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC1CCC(Nc2ccccc2Cl)=N1
InChIKey: HPOVQRXZQJTUKW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 208.69, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OWKUHSXPAXOZJT-WTKPLQERSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: UGCNHZMCZNNQJD-KMKOMSMNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: FWPUCXQAXCIWEF-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: RCQBUYJQQICCBG-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: JYTWRSZMGHDDQX-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: CZWRMNRSJXHJBY-WDZFZDKYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 240.27, ALogP 1.21, HBA 2, HBD 3, PSA 69.28, QED 0.66
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: FKXJNNCUZKOHOR-WCIBSUBMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-OZDXXITHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: JLRDMSUQFUWACS-XACWCOMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 639.74, ALogP 4.67, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.31, ALogP 1.88, HBA 5, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)CCCC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OWTKXGJQTDOPBT-UPQXCHJVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 625.72, ALogP 4.28, HBA 9, HBD 2, PSA 148.9, QED 0.24
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BTIJKFCQUAULPU-YEPCPMPXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.48, ALogP 6.65, HBA 4, HBD 1, PSA 83.91, QED 0.4