lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUUIENZLFCYGEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 25.35 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.51, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2Cl)CC1
InChIKey: QGNJCJCADQNVJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 388.94, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: WLGHWBDELZLKGW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: YQHUEAFWSKZKDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 354.49, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1
InChIKey: OHZRADJFNIULBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 248.19 nM (pChEMBL 6.610000133514404)
Descriptors: MW 423.38, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1CCCCC1
InChIKey: YDUUIKKCZDDRLN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.46, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2=O)CC1
InChIKey: FEWRBUTUYATDFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 371.53, ALogP 3, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: DGMAXJPIGMQHRJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.45, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: UWNYSEQNXHRAOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 35.71 nM (pChEMBL 7.449999809265137)
Descriptors: MW 355.48, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C1CCCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: OATZTRPAOPUZBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 258.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.28, ALogP 2.65, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIKey: MBAORQXUHJBLIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DABSIMIABRDOKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JNCJUEUWCTYNPP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.42, ALogP 4.23, HBA 6, HBD 3, PSA 117.1, QED 0.43
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIKey: DTCFXYVLDFXFEA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ATIJQZLSMDZBIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(Cc4ccccc4)CC3)CC2=O)CC1
InChIKey: CSAAHSGMWAZWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 3.25, HBA 6, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: NEUNGUZCDMOARR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 19.97 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC1(C)CC(=O)N(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)C(=O)C1
InChIKey: OPNJYTBFAIGRFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 412.36, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZWUHAYMICLJFRN-PSCZMIBCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 837.72, ALogP -0.37, HBA 10, HBD 11, PSA 352.23, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1
InChIKey: YKHNMLLSJVJESN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 442.56, ALogP 1.59, HBA 6, HBD 0, PSA 73.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCNCC3)CC2=O)CC1
InChIKey: DYAIXJSMQOGHAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 1.34, HBA 6, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccncc1
InChIKey: UDVUNRHQICGCBT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 273.32, ALogP 2.1, HBA 6, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: QGIRAHZKAGRURU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: NJWNDAGSUKNZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 13.44 nM (pChEMBL 7.869999885559082)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: XLTTZOVFXUSDEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 127.84 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ZQTRXPRIWRFHRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): Nc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: MDYKWTJHVLZUAH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: ZYHYJLXHCQUEQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.5, ALogP 5.55, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: RVOLXILWFDNKAK-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.67, ALogP 2.53, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: YYADZJDZGBDGKU-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 543.69, ALogP 4.07, HBA 5, HBD 4, PSA 128.38, QED 0.09
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCCc2cccnc2)c2cccnc2)c1)C3
InChIKey: IYXZHKJXXANYCY-XJKKGHOQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 813.43, ALogP 8.67, HBA 12, HBD 0, PSA 119.98, QED 0.04
Compound (SMILES): COC(=O)Cc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: IIGRFELQRALMIB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.77, ALogP 3.98, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)c1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: NPTTVRYSAXYPQX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.85, ALogP 5.19, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: WDDFATDFPUXWGB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 574.48, ALogP 4.9, HBA 6, HBD 1, PSA 107.23, QED 0.31
Compound (SMILES): CS[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: GJBSVYLCTXDKQE-QIRNKGDASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.47, ALogP 4.1, HBA 3, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCSC(C[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12)SCC
InChIKey: QDXJDBBTILTBMC-FHKAQMHASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.67, ALogP 6.21, HBA 4, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): CNC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: AUHFJIQKRJVGEH-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 492.65, ALogP 3.68, HBA 4, HBD 3, PSA 102.36, QED 0.35
Compound (SMILES): CN(C(=O)c1cc(=O)c2ccccc2o1)c1ccccc1
InChIKey: HKMBAGTVAQJNDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.07, HBA 3, HBD 0, PSA 50.52, QED 0.72
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: SIXNWJHCSFYZBN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in human HEK293 cells mediated pheophorbide A efflux and measured after 90 mins by FACSflow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.36, ALogP 4.38, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCc2ccccc2)c2cccnc2)c1)C3
InChIKey: RFMBHTGKFFEZJO-HEEGGEDNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 784.39, ALogP 8.84, HBA 11, HBD 0, PSA 107.09, QED 0.05
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)OCCN2CCOCC2)c2cccnc2)c1)C3
InChIKey: WZRBVVHQLFBQKT-URKJGAIASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 807.42, ALogP 6.97, HBA 13, HBD 0, PSA 119.56, QED 0.05
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)O)c2cccnc2)c1)C3
InChIKey: FPQRVGYUJCVJEQ-JGMSEJPPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 694.26, ALogP 7.18, HBA 10, HBD 1, PSA 118.09, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)c1
InChIKey: BFGUKMAGBVXKJK-HMTLIYDFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 2.24, HBA 8, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCc4cn(C)c5cccc3c45)cc2)cc1
InChIKey: DNYLUQFAZCTBCG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.61, ALogP 7, HBA 3, HBD 1, PSA 54.34, QED 0.29
Compound (SMILES): Cc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: RBNMMKYVQJOBKR-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.49, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: PGOLJNQIMGAPBE-AATRIKPKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor alpha
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.49, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: VTEAXXWOUVPHFD-LAUBAEHRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.46, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIKey: DUYKAFHIVYOGCM-OXJNMPFZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.45, ALogP 3.31, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSSc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C1CCC2=O
InChIKey: JRQBQUXDWDREQV-NPXZPVBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.65, ALogP 6.63, HBA 8, HBD 0, PSA 120.42, QED 0.13
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: PRABHQLYITZBKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.35, ALogP 5.19, HBA 6, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): Nc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: LQXSKACZCVEEST-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.82, ALogP 5.64, HBA 4, HBD 2, PSA 68.37, QED 0.49
Compound (SMILES): C/C(COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12)=N\O
InChIKey: BDBRTTCJBZMFEZ-SRZZPIQSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.78, ALogP 4.49, HBA 5, HBD 2, PSA 74.94, QED 0.42
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(NCc2ccccc2)c1-c1ccccc1
InChIKey: XXJCDWOBPANERJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.84, ALogP 5.87, HBA 3, HBD 2, PSA 45.15, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: FUJADOKGIBRWHZ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: NLWLYTJIXINFTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 296.32, ALogP 3.95, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CC(C)Oc1c(C(C)C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C(C)C
InChIKey: ZLXSFBFUHVQQFF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.48, ALogP 6.2, HBA 4, HBD 1, PSA 59.67, QED 0.57
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(CCc2nnn[nH]2)c1-c1ccccc1
InChIKey: XAGGRLCPNNLPSX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.8, ALogP 3.56, HBA 5, HBD 2, PSA 87.58, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)C1
InChIKey: JKOOLGQGPGQIPC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 546.47, ALogP 5.26, HBA 6, HBD 1, PSA 90.16, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: BFFZFBPUOMXAPD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 541.95, ALogP 6.51, HBA 6, HBD 1, PSA 110.84, QED 0.21
Compound (SMILES): CN(C)CCCNc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: FDUCGFFIAJHBIR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.87, ALogP 4.62, HBA 4, HBD 2, PSA 48.39, QED 0.63
Compound (SMILES): CN(C)CCNc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: GAWCNEFBSQRVAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.84, ALogP 4.23, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OTUOIHJJRAPDOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: ZUTYPECGIONURA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCC(O)CC1
InChIKey: HIYKPJVEMCGNEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.39, ALogP 2.69, HBA 5, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CC(=O)n1cc2c3c(cccc31)N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)cc1)CCC2
InChIKey: BDCIHWVTQIZYTJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.62, ALogP 7.12, HBA 4, HBD 1, PSA 71.41, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XKAHJYAAQXISCB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.01, ALogP 7.33, HBA 2, HBD 2, PSA 65.2, QED 0.27
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1
InChIKey: CCJORWLGDANJOB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.48, ALogP 5.46, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSCCO)C1CCC2=O
InChIKey: LOCLCSLEASYCPR-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.55, ALogP 4.1, HBA 4, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CCNC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: LMHFMJFERYSQOC-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 506.67, ALogP 4.07, HBA 4, HBD 3, PSA 102.36, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: LNTRGWFSWXCQTR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.95, ALogP 6.6, HBA 4, HBD 1, PSA 67.7, QED 0.31
Compound (SMILES): CCOC(=O)CCCC/C=C(\c1ccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
InChIKey: GCTAXPRQXHZAPH-KLPHOBTLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 705.33, ALogP 8.71, HBA 9, HBD 0, PSA 85.5, QED 0.1
Compound (SMILES): CCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: YAFPSVKRAMYDBE-IBBHUPRXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 705.33, ALogP 8.71, HBA 9, HBD 0, PSA 85.5, QED 0.1
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1
InChIKey: YTNHTOWZLCEQAJ-XKKMXDRASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 708.29, ALogP 7.1, HBA 11, HBD 0, PSA 107.09, QED 0.06
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(COCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
InChIKey: ZEBAPLYBEXTAPK-GSZZHRNKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 780.35, ALogP 7.2, HBA 12, HBD 0, PSA 133.39, QED 0.05
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1
InChIKey: FTNVZLUVDQBQQM-AIBWNMTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.58, ALogP 2.28, HBA 8, HBD 4, PSA 111.13, QED 0.44
Compound (SMILES): N[C@H]1C(=O)N(O)C[C@H]1CCO
InChIKey: PWSSXKJEHOCYMU-RFZPGFLSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -1.46, HBA 4, HBD 3, PSA 86.79, QED 0.43
Compound (SMILES): CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)NCc1ccccc1
InChIKey: MXWOGCNBRODQON-NGDRWEMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 692.81, ALogP 3.06, HBA 7, HBD 7, PSA 207.82, QED 0.07
Compound (SMILES): COc1ccc2c(c1)CC(CNCC1CN(CCNS(=O)(=O)c3cccc4ccccc34)C1)CCC2
InChIKey: JDKBURQCHYJSJP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.7, ALogP 3.84, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CSC(C[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12)SC
InChIKey: IOCUBCQIWVMCHZ-RIBBAFADSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.61, ALogP 5.43, HBA 4, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSCCS)C1CCC2=O
InChIKey: IDSJJDZAQNIXSV-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.61, ALogP 5.04, HBA 4, HBD 1, PSA 34.14, QED 0.41
Compound (SMILES): N#CCCc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: VJQIDZXONVUSSJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.77, ALogP 4.72, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(c4c([N+](=O)[O-])ccc(C(F)(F)F)c4[N+](=O)[O-])CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: VPEHMIIVDPKQOD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 636.46, ALogP 5.08, HBA 10, HBD 1, PSA 176.44, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)c([N+](=O)[O-])c1
InChIKey: CVHAHTOCUWLYPH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 569.6, ALogP 4.82, HBA 9, HBD 1, PSA 140.55, QED 0.23
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
InChIKey: DLMMAXIRKZBLPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 477.52, ALogP 5.53, HBA 5, HBD 2, PSA 93.72, QED 0.33
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cc(N3CCC(C(=O)O)CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: ANYKDPNHOVOJQN-BNIKKZEQSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 598.66, ALogP 5.04, HBA 7, HBD 1, PSA 116.46, QED 0.33
Compound (SMILES): CCCNC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: XVCQSJIWCHFYHH-XDRPERJMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 735.36, ALogP 7.62, HBA 10, HBD 1, PSA 109.89, QED 0.08
Compound (SMILES): C[C@H]1CN(O)C(=O)[C@@H]1N
InChIKey: SKYSFPFYQBZGDC-IUYQGCFVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): CN(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XMOCVPSWQDPRQG-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.12, ALogP 3.5, HBA 5, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): COC1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: HXMQMQOHCDLYKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 317.41, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCc1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: ZLXNNXGRPXLRSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.31, ALogP 4.18, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): NC(=O)CCc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: WOVVEOSJEASHFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 326.78, ALogP 3.68, HBA 3, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: XBWMHHZJSVNSTL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 530.5, ALogP 6.96, HBA 4, HBD 1, PSA 67.7, QED 0.27
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: XYXNYAJEWNAPAN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.5, ALogP 5.85, HBA 6, HBD 1, PSA 110.84, QED 0.24
Compound (SMILES): COc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: KZFQZROXVIZCGV-JTHBVZDNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.51, ALogP 2.87, HBA 6, HBD 0, PSA 68.31, QED 0.63
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CCCCN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: PDCSYBRMRYSJDP-ZOJZNMBWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 764.4, ALogP 8.48, HBA 11, HBD 0, PSA 107.09, QED 0.05
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1ccccc1C(=O)N1CCc2c(sc3c2C(c2ccccc2Cl)=NC(C)c2nnc(C)n2-3)C1
InChIKey: WXHMQEDCNMZURV-VKWCIQKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 736.3, ALogP 7.3, HBA 11, HBD 0, PSA 124.16, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1NCP(=O)(O)O
InChIKey: IVNYGPBBGKWOCJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 528.35, ALogP 4.51, HBA 6, HBD 3, PSA 119.18, QED 0.22
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1
InChIKey: QQSBXPRUMHEDAZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.48, ALogP 5.46, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-]
InChIKey: PCVCLOUEFLONHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.35, ALogP 5.19, HBA 6, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1I
InChIKey: HIHGKITYYVMJEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIKey: ZECXCOPYERGQMQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.83, ALogP 6.9, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): CC(C)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C(C)C
InChIKey: MQWFKMNHONJHNE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.4, ALogP 5.08, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): NCCNC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: SQJGLFGFFDSEPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.53, HBA 5, HBD 2, PSA 97.97, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DJAYOTFCMKFULR-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.67, ALogP 4.33, HBA 6, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C1C[C@H](O)CC(CCc2ccc(Br)c3ccccc23)O1
InChIKey: PUSPAFQBBUKRQF-PZORYLMUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 349.22, ALogP 3.6, HBA 3, HBD 1, PSA 46.53, QED 0.86