lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: MPXQRSMWZVBHNE-OSZGNHLJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1092.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QVGJJBBAPDALBX-FZCIQGMESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1156.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LTUWHUBAUUPENS-ZWLZHHNBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2350.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HPCUJPGQODFWFA-LKASOJRGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2392.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QTJSSLFJXLZARC-LKASOJRGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2392.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RCQJCMKLLBKOHI-BSCDXZEVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2420.93
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ASRNEBBSMRFCLK-VTGDPKQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1273.53
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIKey: NTBXOFAJPMVAEU-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc12
InChIKey: JITXEOCUBFNDSU-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 511.62, ALogP 6.71, HBA 4, HBD 2, PSA 88.76, QED 0.15
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4cccc(Cl)c4)cc3)cccc12
InChIKey: SVEIXTCDRMVORE-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 546.06, ALogP 7.36, HBA 4, HBD 2, PSA 88.76, QED 0.13
Compound (SMILES): O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)cccc12
InChIKey: UKCJWCGWHOCIIK-JLHYYAGUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.59, ALogP 7.12, HBA 4, HBD 2, PSA 88.76, QED 0.1
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
InChIKey: CTNCLMQKMHDOHK-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 543.64, ALogP 7.15, HBA 4, HBD 2, PSA 88.76, QED 0.13
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
InChIKey: BRQUMMADGSMAMB-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 560.09, ALogP 7.67, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4ccccc4)cc3)c2n1CC(=O)O
InChIKey: OSDCTRXECXZIED-KNTRCKAVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 525.65, ALogP 7.01, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): COc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: DVCMDMWEEGUIIT-KNTRCKAVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.67, ALogP 7.02, HBA 5, HBD 2, PSA 97.99, QED 0.12
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(=O)O
InChIKey: WPUCFIRQLWSXLD-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 579.62, ALogP 7.43, HBA 4, HBD 2, PSA 88.76, QED 0.09
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)c(F)cc(F)c4F)cc3)c2n1CC(=O)O
InChIKey: YIJIMJTXVAUESP-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.07
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(=O)O
InChIKey: PRANAEDSHHQYBK-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)O
InChIKey: ANIDECMVXLMTSQ-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 597.61, ALogP 7.57, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: DTNSCIGPDCWJEP-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.66, ALogP 7.46, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: NGMXMVOLCRPNIG-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 574.12, ALogP 7.98, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: LMKRFHKTYVURJG-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 43750 nM (pChEMBL 4.360000133514404)
Descriptors: MW 337.42, ALogP 2.7, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)C(C)C)C2=O)ccc1O
InChIKey: IWXBLKQFHOBYGK-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 24990 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 3.1, HBA 6, HBD 2, PSA 87.07, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: RBFAZZXBOAKXHR-FLIBITNWSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S
InChIKey: HOLCHLAHTMVSIU-WQLSENKSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C(C(=O)O)C(C)C)C2=O)cc1
InChIKey: XVLRPVRCGVMPQH-WQLSENKSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 41280 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.45, ALogP 3.01, HBA 5, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCC(c5ccccc5)CC4)cc3C2=O)cc1
InChIKey: LFWRLICXQATICR-ACPRRRJJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 598.83, ALogP 8.57, HBA 4, HBD 0, PSA 32.78, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(c5ccccc5)CC4)cc3C2=O)cc1
InChIKey: LJRJTSOGRMZITN-KJFHWCLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 599.82, ALogP 7.51, HBA 5, HBD 0, PSA 36.02, QED 0.12
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1
InChIKey: ALDRVRZUYXXEDQ-DMFHDPHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 670.89, ALogP 8.29, HBA 6, HBD 0, PSA 59.08, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(OC(=O)C(C)(C)C)CC4)cc3C2=O)cc1
InChIKey: CQNLBGSXUTULGK-YQCHCMBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 623.84, ALogP 6.81, HBA 7, HBD 0, PSA 62.32, QED 0.15
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1
InChIKey: NZJNFVRPSDCMNG-AETRBLLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 725.92, ALogP 9.38, HBA 5, HBD 0, PSA 36.02, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1
InChIKey: YZNLRUIIKCLAJC-OJZPPULMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated with enzyme for 1 hr by FRET assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 722.92, ALogP 10.57, HBA 4, HBD 0, PSA 32.78, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)cc1
InChIKey: PNELRAOCEOQJMK-HXPUERGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 645.86, ALogP 8.04, HBA 5, HBD 0, PSA 36.02, QED 0.1
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: GBLQNGDWYYUAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 336.35, ALogP 1.69, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: VNVSYPPNINVFFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 335.36, ALogP 2.3, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): C=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIKey: VXFCYUAFWNPAHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 0, PSA 79.58, QED 0.48
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: OGJDPWUWMJHCLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.37, ALogP 1.9, HBA 7, HBD 0, PSA 105.36, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: CEYJFLYLTZLCLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.62, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)c3cccc(-c4ccccc4)c3)CC2)n1
InChIKey: UWYHWNJXCVWKRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 3.93, HBA 5, HBD 0, PSA 79.58, QED 0.49
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: JYISLSJPMUEIFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.62, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
InChIKey: LJYNSIUTUVNOQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 322.37, ALogP 2.16, HBA 5, HBD 0, PSA 62.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIKey: YATZGLPZEVHKJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: YFKGKOJKLVSGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 320.35, ALogP 2.96, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3)CC2)n1
InChIKey: PGDZTLDIKMARHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 288.39, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: GTADKUQSONAGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZBOXIAVGEVOBKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: NTDNSTJWFZRSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): N#Cc1cc(Cl)cc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: WJXUZADENOKCTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 283.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 378.82, ALogP 4.09, HBA 5, HBD 0, PSA 83.06, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIKey: XTUFFCCFMSPHIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 0, PSA 95.95, QED 0.46
Compound (SMILES): CC1(C)CN(c2ccc(C#CC=C3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2)C1=O
InChIKey: VRZDSHWONUJHHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 3.94, HBA 5, HBD 0, PSA 79.58, QED 0.33
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIKey: RLYBUNYSHBYSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 390.49, ALogP 4.9, HBA 4, HBD 0, PSA 52.81, QED 0.58
Compound (SMILES): Cc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIKey: OTCIZTDNRWBZJS-REZTVBANSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1cccc(C#C/C=C2/CCCN(c3nc(C)ccc3[N+](=O)[O-])C2)n1
InChIKey: NQDVPJBFJIXQOL-IDUWFGFVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 264.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: IHYVCWMRZWUYDY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.41, ALogP 5.51, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: LAVCQCXXKFSGQN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.86, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: DSTHNGDWKODQRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 372.4, ALogP 4.63, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: XLMBXWNZLPFUQW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.47, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: XEXBRZPNVDDJRA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 43.27 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.41, ALogP 5.51, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: QOHRZEWGDUREJV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.44, ALogP 4.5, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: TWCOARREJINKIL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.59, ALogP 4.24, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: JMHFJMQAYNDVED-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 453.55, ALogP 4.33, HBA 6, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: BFXBZGCCVBJKPX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.5, ALogP 4.74, HBA 6, HBD 1, PSA 77.63, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIKey: WRHJJVUSHYOUBB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.56, ALogP 5.34, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: OMVOXDNRIIIPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 26.58 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.62, ALogP 4.63, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: NDHNPJAOYJVUSM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 544.05, ALogP 6.42, HBA 4, HBD 2, PSA 88.76, QED 0.18
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: XNFPKWJBSFIUNB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 558.07, ALogP 6.81, HBA 4, HBD 2, PSA 88.76, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: HMRYVKBVRIXMOC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: VWQZNSNDHXIKHH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.07, ALogP 6.81, HBA 4, HBD 2, PSA 88.76, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: YNAKCKVBIRBVSO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: FXHVWKSLLGLWNF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: IYOMUMGOCXYDNW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: NNXQWWHDHOWWDX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: FHIWKHKLAOPBDE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: DKHWMPGXVSFESM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: BFFACUFNGPXFFL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: RTFGIFVDEZMXFW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 614.18, ALogP 8.38, HBA 4, HBD 2, PSA 88.76, QED 0.1
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AWYSEGZBFYYQQL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cc(F)cc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: ADVWQSAFRXRCRX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2c(F)ccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: JGQFAHBWKGZBIA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HUIIHFBKBWWWJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 623.64, ALogP 7.58, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2c(F)ccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HOXJOAWSVADHMC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 641.63, ALogP 7.72, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AGUZWUNQAJUHQG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.7, ALogP 7.47, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: SILHYVDKGHXGBL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 601.69, ALogP 7.61, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: RRYFTJVIXONIOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.58, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: KRUWNGHFXJBYSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.57, ALogP 3.69, HBA 5, HBD 2, PSA 68.7, QED 0.45
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: AENWLGXTORARIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.99, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: BYXLAWSTXWDXIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.99, ALogP 3.2, HBA 6, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1
InChIKey: OLJONOSWRLTMOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.4, ALogP 5.01, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1
InChIKey: GSIBLYYMECNRRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 491.39, ALogP 3.98, HBA 5, HBD 2, PSA 68.7, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: MJTGBGFLMDUFKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.98, ALogP 4.16, HBA 4, HBD 2, PSA 60.6, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: QPTXJMAVTQKNGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.96, ALogP 4.43, HBA 5, HBD 1, PSA 57.95, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
InChIKey: PVDOYAVBGNHRBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCCN3CCN(c4cccc5ccccc45)CC3)cc2c1
InChIKey: CGCDEESEQCYCIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 456.59, ALogP 4.66, HBA 4, HBD 2, PSA 60.6, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2o1
InChIKey: RDRRNTYOUDJHNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 427.55, ALogP 4.92, HBA 4, HBD 1, PSA 48.72, QED 0.43