lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: JBRWEJMXORBYNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.54, ALogP 3.97, HBA 8, HBD 2, PSA 107.1, QED 0.39
Compound (SMILES): CN1CCc2ccc3c4c2[C@@]1(C)Cc1cccc(c1-4)C3
InChIKey: AHBOSRZKKHTKEU-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 261.37, ALogP 3.52, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCN(C)Cc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1
InChIKey: DIUIGJUQYDIXDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.57, ALogP 4.32, HBA 8, HBD 1, PSA 98.31, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IAGBEEXFLABXGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.58, ALogP 3.7, HBA 9, HBD 1, PSA 107.54, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: RFVFHMYNJHWNDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.48, ALogP 3.32, HBA 8, HBD 2, PSA 121.09, QED 0.46
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: XHZNAIPWEJMXIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.53, ALogP 4.07, HBA 8, HBD 1, PSA 98.31, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ZLNPFHQZLBUZIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.57, ALogP 4.6, HBA 8, HBD 1, PSA 98.31, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAMWVBDBNFYGKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.57, ALogP 3.84, HBA 9, HBD 1, PSA 107.54, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BIBQUPCUOFIXEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.57, ALogP 3.97, HBA 8, HBD 1, PSA 98.31, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FLJKEYOWOUCFNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.6, ALogP 3.74, HBA 9, HBD 1, PSA 107.54, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CN(C)C)nc(-c3ccc(C)o3)n2)n1
InChIKey: XDIDHYHAQWZUJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
InChIKey: JRSBOEXRHWTTLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.57, ALogP 4.24, HBA 8, HBD 1, PSA 98.31, QED 0.41
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
InChIKey: DDKRPWSDORFUBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): COc1cccc(CN(C)C)c1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1
InChIKey: VXQXNOLFVCYRIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CCN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NJNUNXVUFLFRNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.6, ALogP 3.74, HBA 9, HBD 1, PSA 107.54, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IPVNHQWAYBEVDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): COc1cc(CN(C)C)ccc1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1
InChIKey: VDDMGPIPCZFWJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): COc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)ccc1CN(C)C
InChIKey: GIBQHQPXEUZCCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.56, ALogP 3.94, HBA 9, HBD 1, PSA 107.54, QED 0.38
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards cloned human 5-hydroxytryptamine 1A receptor expressed in Chinese hamster ovary (CHO) cells using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(C)nc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)n1
InChIKey: VWYLETALEOIPPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.47, ALogP 3.27, HBA 9, HBD 1, PSA 120.85, QED 0.49
Compound (SMILES): CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
InChIKey: DTLGJDYEVFKDLJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards cloned human 5-hydroxytryptamine 1A receptor expressed in Chinese hamster ovary (CHO) cells using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1
InChIKey: HZUKSEBFKWBMBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.48, ALogP 3.88, HBA 8, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): CN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: DZTLMFHPOVENDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: XNGLEHIRBWHLJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.38, ALogP 3.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1C3
InChIKey: KMEPUUUVCKDMTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.41, ALogP 3.85, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c3c(c1)Cc1ccccc1CC3NCC2
InChIKey: ZCATUTKNMGBMKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.33, ALogP 2.73, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): COc1cc2c3c(c1)Cc1ccccc1CC3N(C)CC2
InChIKey: DPVDARXFSLMHTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 279.38, ALogP 3.37, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN1CCc2cc(OC)cc3c2C1Cc1ccccc1C3
InChIKey: CCZKGWXXNVIVTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 293.41, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2C1Cc1ccccc1C3
InChIKey: TZROCAJLBPLZRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.44, ALogP 4.15, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc2c3c(c1)Cc1ccccc1CC3NCC2
InChIKey: UPQALQKAFGLXPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 265.36, ALogP 3.03, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: RGAYRBZKAXNILT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: CUNRTIQBXJTHDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.38, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CCCN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1C3
InChIKey: DOVBELPPXZSOPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Oc1cc2c3c(c1O)Cc1ccccc1CC3NCC2
InChIKey: SVRDMCXMTWERHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 2.43, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3N(C)CC2
InChIKey: ATYFXYUBZIBMKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.41, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3N(Cc1ccccc1)CC2
InChIKey: JFSITZSZKVIEHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.51, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCCN1CCc2cc(OC)c(OC)c3c2C1Cc1ccccc1C3
InChIKey: NKKUZNDFNOKSJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cc2c3c(c1OC)Cc1ccccc1CC3NCC2
InChIKey: JNAQRWLPUGNYTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 295.38, ALogP 3.04, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: VLCGYUMYXVRSKX-NCZFFCEISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.34, ALogP 4.8, HBA 4, HBD 3, PSA 113.29, QED 0.25
Compound (SMILES): C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: LCLOQXIAVGWVEU-RFRQLJORSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.46, ALogP 6.52, HBA 4, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: XXIULZBGQZCKHZ-NJFMWZAGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.49, ALogP 6.91, HBA 4, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: WOYYTQHMNDWRCW-KVTDHHQDSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.13, ALogP -3.35, HBA 8, HBD 8, PSA 214.44, QED 0.19
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: PZTKNWVDWLMZOI-IUBLYSDUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.37, ALogP 5.19, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % MeOH as solvent
Measurement: Kd = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br
InChIKey: QEPYTQFGTBSZQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: ZKXLQCIOURANAD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.85, ALogP 2.7, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SFZVDNKTWPZIJG-ACNZYQHGSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08004
Assay: Inhibition of chitin synthase 1 in Saccharomyces cerevisiae after 90 mins in presence of trypsin
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 664.83, ALogP 2.79, HBA 10, HBD 6, PSA 183.21, QED 0.14
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-GEBJFKNCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta at 300 uM by K-ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1
InChIKey: NKASPYGDXVCCTA-HADZOMMTSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 584.8, ALogP 3.3, HBA 8, HBD 5, PSA 154.42, QED 0.08
Compound (SMILES): O=C(O)c1cc(Cc2cccc(F)c2)[nH]n1
InChIKey: DWGHGHIWIZJJKX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced intracellular cAMP production by Flashplate assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 220.2, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1cc(Cc2cccc(Br)c2)[nH]n1
InChIKey: VYGUDGUPIFVQNE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 281.11, ALogP 2.46, HBA 2, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: AZGOVLGMSGAOMP-FZYUQVBKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 254.29, ALogP 1.85, HBA 2, HBD 2, PSA 63.19, QED 0.76
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: LQHKFMYWTKORCE-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@H]1CO2
InChIKey: SHSISVOIQZYVQR-AFMDSPMNSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.52, ALogP 5.73, HBA 5, HBD 2, PSA 68.15, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT1D receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.28, ALogP 1.15, HBA 3, HBD 6, PSA 135.89, QED 0.19
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: BMIMEYWWZBBDCM-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): COc1c2c(c3ccc(=O)oc3c1/C=C/C(C)(C)O)OC(C)(C)C=C2
InChIKey: AXYRILDCSATJFU-CSKARUKUSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 342.39, ALogP 3.77, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@H](C)[C@@]6(OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O
InChIKey: HHBSFXFIMWLBAI-QEEYNDHBSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 911.19, ALogP 5.5, HBA 12, HBD 5, PSA 180.92, QED 0.22
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin)
Measurement: Ki = 29670 nM (pChEMBL 4.53000020980835)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): CC(C)(C)N1CN(c2ccc(Cl)cc2)C(N)=C2C=NN=C21
InChIKey: UKGGFGIPAZKIRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.8, ALogP 2.79, HBA 5, HBD 1, PSA 57.22, QED 0.87
Compound (SMILES): CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIKey: CFCUWKMKBJTWLW-BKHRDMLASA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using high 10 uM hFX-CP as substrate mixture with 10 uM 2OG, 100 uM L-ascorbic acid and 2 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1085.16
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: JJEDWBQZCRESJL-DEDYPNTBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Winooski, Vt.). The fluorescence polarization (FP) was measured at room temperature with an excitation wavelength at 485 nm and an emission wavelength at 535 nm. The FP saturation experiment was performed in an assay buffer of 137 mM of NaCl, 2.7 mM of KCl, 10 mM of Na2HPO4, 2 mM of KH2PO4, 100 ug/mL of bovine gamma globulin, and 0.01% Triton-X 100. The final reaction volume is 100 uL.
Measurement: Ki = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 320.35, ALogP 4.14, HBA 4, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-QZTJIDSGSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of pig kidney cytosolic leucine aminopeptidase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: HTCNHSYMFFGHJS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2cc1-c1ccc(C#N)cc1
InChIKey: XWZAPHVEMQANSG-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 597.63, ALogP 6.5, HBA 5, HBD 0, PSA 91.13, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2cc1-c1ccc(C#N)cc1
InChIKey: CTTHEKDCYOEQQM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 598.62, ALogP 5.89, HBA 6, HBD 0, PSA 104.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2c(c(=O)n1-c1ccc(C#N)cc1)CCCN2C
InChIKey: UEHBRHOPXLNWBK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 633.67, ALogP 4.21, HBA 8, HBD 0, PSA 116.37, QED 0.32
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1
InChIKey: YDMJADKMSUKLRK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 614.62, ALogP 4.96, HBA 7, HBD 0, PSA 112.61, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2n1-c1ccc(C#N)cc1
InChIKey: CCUSUVZCBYDCHA-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.61, ALogP 5.62, HBA 6, HBD 0, PSA 96.06, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c1-c1ccc(C#N)cc1
InChIKey: CRLTWFPBUDXVON-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 586.61, ALogP 5.6, HBA 6, HBD 0, PSA 95.54, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccn2c1-c1ccc(C#N)cc1
InChIKey: WVCXORPSAYIYQA-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.6, ALogP 4.99, HBA 7, HBD 0, PSA 108.43, QED 0.26
Compound (SMILES): NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: FEPUPYVRZUWCQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.24, ALogP 1.81, HBA 3, HBD 2, PSA 96.26, QED 0.86
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccs1
InChIKey: ZDKNSGWZSHUWOU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.36, ALogP 4.37, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1
InChIKey: KZSQGUCOPQRCMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from ERG expressed in HEK293 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.54, ALogP 4.83, HBA 4, HBD 3, PSA 97.11, QED 0.33
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: XNNFDOVUKNVDRN-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 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 451.53, ALogP 5.61, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTVSGNGYUGCQJP-FHJLPGHOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.58, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.46
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)OCC
InChIKey: PGUFJRICHTWPRF-NMSHJFGGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.69, ALogP 5.99, HBA 7, HBD 1, PSA 80.59, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-JCUPVDEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-NRFMNZLYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCOC(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-MEIHLTSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-HEUQYUJVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): CCO[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-KMUWCEIDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIKey: QDDILOVMGWUNGD-UONOGXRCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: XPYFYVJCMDDGKF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 381.46, ALogP 4.11, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: UMXRASXESHHBEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.49, ALogP 4.28, HBA 4, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
InChIKey: SMOWDUACKVMUAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
InChIKey: DZAUSKKPHXFGNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C1
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c1
InChIKey: BRWGPJJHNMJVTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: VXSBUNRFIVFIJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: BJKWXSCCROOKPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: NCMKRJBGQAIBBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: UJTIAJBAKGNKSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)cc1
InChIKey: WDEZBKCLNQBLOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: ACZBXEJXCIQKPL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: CQNPWELPYUQUKL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIKey: DXPSQKSTVIVZLV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA after 27 mins by fluorescence polarization
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 2, PSA 78.4, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: YTHVKXJUOMIOFP-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 553.59, ALogP 5.25, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: HWYCIQPXYXDOBI-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.62, ALogP 5.74, HBA 6, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: TZRWXVQERJBYNA-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1782 nM (pChEMBL 5.75)
Descriptors: MW 615.58, ALogP 5.67, HBA 5, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1)c1ccccc1OC(F)(F)F
InChIKey: CWRBPYURGIMZCJ-AREMUKBSSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 667.61, ALogP 6.54, HBA 6, HBD 2, PSA 98.14, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: LGAIRKZXPYNIQE-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 529.62, ALogP 4.86, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: XBAKWGXDYRBWJH-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NVLCLKSNVBSVHX-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 595.62, ALogP 5.62, HBA 7, HBD 2, PSA 107.37, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: VDKRGTBLHFOGSC-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32