lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: MAASWXCEGBTKQX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72
Compound (SMILES): c1ccc(N2CCN(CCOc3ccc4nn[nH]c4c3)CC2)cc1
InChIKey: JBHBBBHEEGNSIL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.16, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4nn[nH]c4c3)CC2)c1
InChIKey: PYXZYTIHZLUFQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 3.18, HBA 5, HBD 1, PSA 57.28, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3nn[nH]c3c2)CC1
InChIKey: GIAKVIIADZNGFQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.43, ALogP 2.17, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O
InChIKey: OPQCVWLIKQKWEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.42, ALogP 2.6, HBA 4, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1
InChIKey: MDRPHHDESWTRFX-UHFFFAOYSA-O
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to Homo sapiens (human) dopamine D3 receptor
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 287.37, ALogP 2.78, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c12
InChIKey: XRQBUGNQFZLQGU-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.26, ALogP 3.54, HBA 0, HBD 1, PSA 23.55, QED 0.54
Compound (SMILES): Clc1ccc2[nH]ccc2c1-[n+]1cc[n+](Cc2ccccc2)cc1
InChIKey: NUZVTKAQWGCWOR-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.81, ALogP 3.43, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]cnc34)cc2)cc1
InChIKey: NVMWQGNZMUKJTG-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 257.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 288.35, ALogP 2.18, HBA 1, HBD 1, PSA 36.44, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1
InChIKey: ZVPRVTLQVCJGOP-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.35, ALogP 3.19, HBA 1, HBD 1, PSA 36.44, QED 0.56
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: NXACGFFPVFDPGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.32, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: JUIVFKDKROMYLN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.44, ALogP 4.34, HBA 3, HBD 1, PSA 35.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: URHRUFGDMZQEAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.88, ALogP 3.97, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: JYCFLQWDTDVREM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.33, HBA 4, HBD 1, PSA 44.39, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc[nH]c3c2)CC1
InChIKey: NLBCAUCTUSFOKY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.33, HBA 4, HBD 1, PSA 44.39, QED 0.74
Compound (SMILES): S=c1[nH]c2ccc(CCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: NEUIVMZLDPIEPD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.51, ALogP 3.98, HBA 3, HBD 2, PSA 38.06, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: AEEFPFZMNZVYPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.5, ALogP 5, HBA 3, HBD 2, PSA 38.06, QED 0.57
Compound (SMILES): S=c1[nH]c2ccc(CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: VMOGNRMSGFMLFQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.95, ALogP 4.63, HBA 3, HBD 2, PSA 38.06, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIKey: CHOFOIZYGVGSTB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.53, ALogP 3.99, HBA 4, HBD 2, PSA 47.29, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: WGYLSXPWKYVIGW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.53, ALogP 3.99, HBA 4, HBD 2, PSA 47.29, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: OOANJQQMFGMQPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.41, ALogP 3.78, HBA 4, HBD 1, PSA 44.39, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3nc[nH]c3c2)CC1
InChIKey: RZQSGCXHBZSBTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: JHLSGMNEEQFWIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: DPFNZUNUOJCQOF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: PQSQAZFTLXRLJP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.43, HBA 4, HBD 2, PSA 47.29, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: HDSVSOQGJMTVCW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 4.45, HBA 4, HBD 2, PSA 47.29, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: MRGKIYOXZKSZPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: WUEHCYPOVQCXIO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIKey: ONAGXNNVAPQSIR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIKey: ZWCZAPMNJINBCG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIKey: UJVQLQPURJLGHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: HFCYYXZPGUAIFS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: LYJPWWDACSDFEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 2, PSA 64.36, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]1
InChIKey: KPEURFNDOXZGIZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.41, ALogP 3.08, HBA 4, HBD 2, PSA 64.36, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIKey: XTHUIXNTYMTWQC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1
InChIKey: DIYOCPLUZDCNKK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1
InChIKey: SJFKHHFKWRBZQQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: KHGLUQBJFCWTSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.8, ALogP 3.72, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): O=C(NCCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: IPJBDZBGMSYJGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.74, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: SRRUPDPTTGLICG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)C1CCCCC1N1CCCC1
InChIKey: KILKAFDVKRZHIX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand
Measurement: Ki = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(C)(C)CCC1
InChIKey: UVITUJIIRZWOPU-IKHKGIBASA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 567.68, ALogP 4.43, HBA 7, HBD 5, PSA 145.55, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: LHTQNDXIYIUWMV-JJCLBSHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.49, ALogP -0.21, HBA 10, HBD 4, PSA 176.89, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)OC2)cc1
InChIKey: PVWMFNOEZMRTFY-BCYLSMINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against COX- 2.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.49, ALogP -0.17, HBA 10, HBD 4, PSA 176.89, QED 0.38
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](OCCN2C(=O)CCC2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LFUIYDRRVKIESD-OFKSJOQMSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: 25% inhibition of FGF-2 binding to heparin-albumin by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.27, ALogP -2.96, HBA 8, HBD 4, PSA 153.83, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-FPFJYUFZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OEUGQYOMKCJJLJ-LCSWDSHXSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.46, ALogP -0.29, HBA 9, HBD 7, PSA 151.87, QED 0.32
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OC2O[C@@H](COS(=O)(=O)O)[C@@H](S(=O)(=O)O)[C@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: KVYDWRMFMRIGNW-HQWXTBENSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1369.14
Compound (SMILES): O=S(=O)(O)C[C@@H]1[C@H](OS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: IFTUIGCYCIOJRM-SDHADKMQSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 966.81, ALogP -6.51, HBA 26, HBD 8, PSA 527.26, QED 0.06
Compound (SMILES): CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIKey: ISENTZUNAVYMBX-VQDUSVNMSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 916.77, ALogP -5.95, HBA 25, HBD 7, PSA 482.12, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)nc2)cc1
InChIKey: UJWKCNOGFMSHNK-VZGLXOSZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 550.97, ALogP 1.28, HBA 10, HBD 4, PSA 176.37, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: NLGQWRJSXIHWEY-MGCKMXKFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 624.74, ALogP 1.14, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): O=C(O)C[C@H]1NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBNJEEOFTPJHQY-RPEQPCMISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 699.6, ALogP 1.49, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: AFWWJMMDFGQPEJ-FRINSPPISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.75, ALogP 1.28, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: QHUWNASQBGUQBQ-OJKLRCKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 721.68, ALogP 1.69, HBA 7, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: PVNIWDHSTCBNLI-SKWRHMBASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 675.58, ALogP 1.2, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: HPPWWHKGYGQMCU-OJKLRCKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 677.22, ALogP 1.58, HBA 7, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: QCARBOMWSZPHJX-RPEQPCMISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.7, ALogP 0.5, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O
InChIKey: HDYLJSQDZSOERS-HQLPGYIISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 701.62, ALogP 1.74, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O
InChIKey: RJJRJXVEARHGKW-OJKLRCKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 689.61, ALogP 1.59, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: BFPMHXBUFKGOAP-CLOLZIAHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 621.7, ALogP 0.31, HBA 7, HBD 6, PSA 213.59, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: DURQGRPWKJTJCL-YTFMROOWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 634.73, ALogP 1.04, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O
InChIKey: KUGRNFHLGVKKNX-OJKLRCKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 645.16, ALogP 1.48, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: ZAKOLOWBBBGFHG-YHWCJKPGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 667.79, ALogP 0.8, HBA 8, HBD 6, PSA 213.59, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: DLCXMDVICFLWKF-SKWRHMBASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 631.13, ALogP 1.09, HBA 6, HBD 6, PSA 189.8, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HFYXIJPNTYGTQI-ZKZAADFESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Human calcitonin receptor I1 mediated CRE-luciferase activity in human neuroblastoma cells
Measurement: ED50 = 99 nM (pChEMBL 7)
Descriptors: MW 3345.84
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-UOBNMDJFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccn1
InChIKey: LAIUGBHVMZNIFM-LJGBMXNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 500.64, ALogP 4.77, HBA 4, HBD 3, PSA 96.11, QED 0.42
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-ATRBHWFKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
InChIKey: ZFPHKXNPMLFGIA-SSVQIJOPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A);value ranges from 620 to 770
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 717.81, ALogP 4.82, HBA 6, HBD 5, PSA 158.49, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
InChIKey: YJQINHPCTZLUMY-ZABPBAJSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A); value ranges from 1000 to 1100
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 638.77, ALogP 4.14, HBA 7, HBD 5, PSA 166.78, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1
InChIKey: WMOBXDNVCGRSLN-RPWKACTMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A); value ranges from 680 to 970
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 681.76, ALogP 5.06, HBA 5, HBD 5, PSA 141.42, QED 0.18
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1
InChIKey: GFBTWANHBBFKAB-SSVQIJOPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A);value ranges from 2300 to 3500
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 650.71, ALogP 4.56, HBA 5, HBD 6, PSA 169.85, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)NO)c1ccccc1
InChIKey: MIGKPJKHGGNIHG-ZABPBAJSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A);value ranges from 900 to 1900
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 629.76, ALogP 4.28, HBA 6, HBD 6, PSA 161.65, QED 0.13
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[nH]n1)c1ccccc1
InChIKey: DHCPCOHAOIIJNV-WHIQUKMESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A);value ranges from 1100 to 1500
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 681.8, ALogP 3.93, HBA 8, HBD 6, PSA 195.88, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WFGDXVZGFMAXNH-VMHVOBJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.52, ALogP 1.2, HBA 9, HBD 4, PSA 148.41, QED 0.37
Compound (SMILES): CC(O)[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: VHRKITOGRLSBJD-VVXQKDJTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.26, ALogP -0.93, HBA 9, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: QVQNVZKEOBKPNJ-BQBZGAKWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.23, ALogP -0.29, HBA 8, HBD 1, PSA 112.99, QED 0.72
Compound (SMILES): CCNC(O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: DJIRZTDTCJSYLW-JETRDCLMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.69, ALogP 2.71, HBA 5, HBD 5, PSA 123.48, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-GDIOOMNQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-IQOAFJSOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-CFQMNPQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-FKOFVIELSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 2326.7
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRUDSXXHTCXYAX-VZLRIKMUSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 6 by surface plasmon resonance assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1573.78
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)CSSCC(=O)N[C@@]13CCC(=O)[C@]4(C)Oc5c(O)ccc6c5[C@@]41CCN(CC1CC1)[C@@H]3C6)CCC2=O
InChIKey: DHHKGYXJJAWJDM-FIYJTVGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal membrane
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N[C@@H](C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-JTQLQIEISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)C1C[C@@H]1c1ccccc1
InChIKey: ZNFHTAUUBDJHTE-FIWHBWSRSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.96, ALogP 3.54, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: LVAXIKIVPNIRLY-LRGKQRPYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.67, ALogP 5.21, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O)[C@H](C)O
InChIKey: OFCFNKFSXPWECE-GAJBLSCZSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substrate preincubated for 10 mins followed by substrate addition measured after 1 week by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 610.75, ALogP -0.45, HBA 8, HBD 6, PSA 217.1, QED 0.08
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: RDSXSJQZTCPEAY-GXZPSDDCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.66, ALogP 5.74, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: ABFWCAYAWMISPA-YBULGZATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.62, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-GPOMZPHUSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O)OC[C@@H]3n3cnc4c(N)ncnc43)O2)c(=O)n1
InChIKey: YOLSKASUVCMQDR-CIGLQLCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for the inhibition HIV integrase strand transfer activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 620.41, ALogP -1.55, HBA 17, HBD 6, PSA 291.74, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@@H](CO)c4ccccc4)c23)c1
InChIKey: GFTOODFOXIDLNF-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: LXZKXTMMLCZMTC-KKCXEUFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIKey: ACRMRXLXLOKVTF-NMYGXFKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccccc1
InChIKey: VXTNVJSXQHOWKY-RTQHKTNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GQDPBBJVCORJOK-NMYGXFKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6