lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XWHQPBKSJATHQB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
InChIKey: UTIUYGXIWRQSMG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.58, ALogP 3.91, HBA 9, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
InChIKey: UHZBJJRBPXOONG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: SRLVNYDXMUGOFI-XBXARRHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.23, ALogP 2.33, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: XRLOEZGWBZHADC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 580.72, ALogP 2.3, HBA 12, HBD 0, PSA 120.5, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: KDXGIMDDVFVVKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 0.576 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.6, ALogP 2.35, HBA 10, HBD 0, PSA 103.43, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2
InChIKey: BURJAQFYNVMZDV-FIRIVFDPSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28705
Assay: Inhibition of Iks tail current in rabbit ventricular myocytes
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 610.75, ALogP 6.46, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIKey: AXQZZNUTSSFRSV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in HEK293 cells by FLIPR based calcium accumulation assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 375.22, ALogP 2.7, HBA 6, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIKey: OWLJSSXNGFMYKM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.77, ALogP 3.06, HBA 6, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F
InChIKey: FSTPGTUPFFEIFL-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.27, ALogP 2.08, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cc2)C1
InChIKey: CGXSPIMMMGDAPS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in HEK293 cells by FLIPR based calcium accumulation assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 424.79, ALogP 4.41, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: QFABBPVMYKHOQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.78, ALogP 3.67, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1
InChIKey: DLUFUVCAUGKHRL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of [gamma33P]ATP from human PDK1 expressed in insect sf21 cells measured for 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.48, ALogP 4.9, HBA 7, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DSAYICXCSHNPSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.88, ALogP 4.47, HBA 5, HBD 1, PSA 70.84, QED 0.67
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1
InChIKey: AGKMPGSBLMAGAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: CULSPSVPJXBZMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: LUENAZOOIPSKQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 260.36, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCCN1CCC(c2cn(C)c3cc(F)ccc23)CC1
InChIKey: SKSNWJPZQYVOQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2cn(C)c3ccc(F)cc23)CC1
InChIKey: SJIZZMHCOVMIHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2csc3ccccc23)CC1
InChIKey: LQMGVAPMSDGCMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2coc3ccccc23)CC1
InChIKey: RPDHXGXUGMGVAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 2717 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.35, ALogP 4.02, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: RUIFDUVNEYPMGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 262.33, ALogP 3.56, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCCN1CCC(c2n[nH]c3ccccc23)CC1
InChIKey: FNZNOBSAZSOSGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 243.35, ALogP 3.15, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CCCN1CCC(n2ccc3ccccc32)CC1
InChIKey: GILILHAGYRMOAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.37, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8- OH-DPAT from human 5-HT1A by CEREP assay
Measurement: Ki = 5709 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)CC1
InChIKey: ZEXVYCCERKFSCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3ccccc3c2)CC1
InChIKey: JPFBKWSBTOFTQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2cc3ccccc3s2)CC1
InChIKey: ZSFVXIXYHJMAHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Scintillation proximity assay (CTSS)
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: CJTVJJOGOYUWJE-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 1.54, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
InChIKey: KMVWYPYWHLOVLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.57, ALogP 5.52, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: RSTJJQONPRJAIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.55, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
InChIKey: LQGNDHYNCHVOGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 0, PSA 39.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
InChIKey: IGYNNXYCDMNULT-LLVKDONJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.3, ALogP 3.37, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1
InChIKey: LSHDMKHXFDYKLP-CQSZACIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460.88, ALogP 3.02, HBA 5, HBD 3, PSA 90.48, QED 0.59
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
InChIKey: SKXJKSJHHFLVAP-GFCCVEGCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.32, ALogP 3.33, HBA 5, HBD 3, PSA 94.66, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: ODKRBJGIPOQDPJ-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.91, ALogP 2.99, HBA 5, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
InChIKey: YSQQOGOBORIIMG-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: BLLBBHLYMYLPPW-XMMPIXPASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.57, ALogP 3.76, HBA 7, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): CCN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HKCCVEZCHYRSPJ-RUZDIDTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 472.59, ALogP 4.15, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)c3)n2)cc1
InChIKey: YJLSAFWTHWLPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.37, ALogP 6.4, HBA 5, HBD 3, PSA 96.01, QED 0.29
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: GJAIOWLYTXRGGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.55, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to myc-tagged full-length human Plk1 expressed in HEK-293T cells incubated for 1 hr by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe and 1 uM BI2536 addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: LLFCXRYULHMNCG-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15796
Assay: Inhibition of SMAD2 (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.4, ALogP 4.12, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: AOJLLAFITFFUGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1
InChIKey: ZOTCIBXODUTCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 387.49, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: VRBKKJSGMYCOFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIKey: XRNNLWRNKTXVIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): N[C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: SAJGNNIHYOWVDB-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 434.5, ALogP 1.98, HBA 8, HBD 4, PSA 125.63, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT
Measurement: IC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: PXOKXOJPYSUBEM-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.26, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: XYCSIEWRCRKHOQ-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.25, ALogP 4.81, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-ICSRWYNCSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-CUVMAEJSSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-OAXZOYPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5O)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: XDPGTKZCXIUYTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.69, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)ccc2c1
InChIKey: YIYFILGSLZRBRB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SWDFZDHXQCXDGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.81, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1Cl
InChIKey: ALGXISBPUKJBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 338.82, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccnc1F)c1ccccc1Cl
InChIKey: VSSMHCBMBYWYSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)nc1)c1ccccc1Cl
InChIKey: VEWWGCZVLGOMRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cn(CCO)ccc1=O
InChIKey: YMYLEXPDGRKLFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 218.23, ALogP -1.51, HBA 5, HBD 2, PSA 102.39, QED 0.64
Compound (SMILES): N#CCCCn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: RFGDMYPNEFIGLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.27, ALogP -0.2, HBA 5, HBD 1, PSA 105.95, QED 0.74
Compound (SMILES): CCOC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: LHHTYFITEFMGTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.27, ALogP -0.94, HBA 6, HBD 1, PSA 108.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC2CC2)ccc1=O
InChIKey: IGODEUMNQYPPKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.27, ALogP -0.09, HBA 4, HBD 1, PSA 82.16, QED 0.78
Compound (SMILES): Cc1noc(C)c1Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: GHNSCOXWAUFVMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3613 nM (pChEMBL 5.440000057220459)
Descriptors: MW 283.31, ALogP 0.15, HBA 6, HBD 1, PSA 108.19, QED 0.86
Compound (SMILES): CN(C)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: JCOFIUVPVSRKNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.35, ALogP -1.62, HBA 9, HBD 2, PSA 150.09, QED 0.68
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: NGGQKRQODMBDMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3742 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.45, ALogP 0.47, HBA 9, HBD 2, PSA 150.09, QED 0.6
Compound (SMILES): Nc1nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)nc(N2CCOCC2)n1
InChIKey: HOIDXXTXDQMYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.39, ALogP -1.85, HBA 10, HBD 2, PSA 159.32, QED 0.63
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)CC1
InChIKey: LXEHXZLUSQKTJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.39, ALogP -1.1, HBA 10, HBD 2, PSA 162.45, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC1(O)C[N+](C)(C)CC(CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat CPT1A using [3H]carnitine by radiometric assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
InChIKey: IANOEARWEWNMSC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.37, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1nn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: QWCISSBITHUYGR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.44, ALogP 5.09, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIKey: PIIALPQJIBSJRM-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 451.61, ALogP 2.32, HBA 5, HBD 2, PSA 99.72, QED 0.28
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: AAFALAKLPXVLIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro Kinase Assay: In vitro kinase assays for c-Src variants were performed in 50 mM Tris (pH 8.0), 10 mM MgCl2 and 1 mg/mL BSA. When obtaining kinetic parameters (kcat, Km) kinase and peptide substrate (IYGEFKKK) (SEQ ID NO:51) concentrations were 2 nM and 500 μM, respectively, while ATP concentrations ranged from 2000-0.655 μM. Addition of nonradioactive ATP supplemented with 32P ATP (3,000 Ci/mmol, NEN) was used to initiate kinase reactions. Time points were selected such that product formation never exceeded 10%. Reactions were quenched by spotting 3 μL quantities onto phosphocellulose sheets (P81, Whatman). Afterwards, the sheets were washed 3×5 minutes in 0.5% phosphoric acid and dried. Radioactivity was measured by phosphorimaging and recorded on a Typhoon fluorescence imager (Molecular Dynamics).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.45, ALogP 2.47, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr incubation
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O
InChIKey: NYJGMJFBEVSQNN-CNRHASOASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.48, ALogP 1.31, HBA 9, HBD 2, PSA 122.6, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM β-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 27° C. with a 0.5 μL volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 μL of the ATP/Tyr-Sox peptide substrate mix and monitored every 30-90 seconds for 60 minutes at λex360/λem485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChIKey: MCIDWGZGWVSZMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.55, ALogP 4.89, HBA 5, HBD 2, PSA 76.98, QED 0.41