lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FMHKFGZUARMVGD-KRPMOIONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CCOC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RYHFBDJDFMAVMK-HYVGBNOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GJIPUOVMCCRVJQ-HYVGBNOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MVBJMVPGYUGBPI-GACSAELKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GDKYEAHWIITRPH-BNSSAQQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 2.85, HBA 9, HBD 1, PSA 146.41, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SKIZPFOCPADVDR-KRPMOIONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.24, HBA 9, HBD 1, PSA 146.41, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JFMFGZDUZDDLHF-TUYRNBNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.49, ALogP 2.62, HBA 9, HBD 1, PSA 146.41, QED 0.37
Compound (SMILES): COC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WBQBXUZFNGSCON-BJNOWMNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.52, ALogP 2.71, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CTSSWDVKQDLESR-QUIMUEFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.54, ALogP 3.1, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WRHDOVTVRPQHTD-RYLIGVMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.55, ALogP 3.99, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: KJDMOEPAJHJNBM-ZDUSSCGKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): NC(=O)c1cnc(Nc2cccnc2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: LXWWMTCZURVURW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.8, ALogP 3.29, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): NC(=O)c1cnc(NC2CCNCC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: UIBANLKKSQACJD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): NCCCNc1ncc(C(N)=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: KMDZJODRFCWAPG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.81, ALogP 1.91, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@H](Nc2ncc(C(N)=O)n3cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: NVNJXYOVWGMPAO-SHTZXODSSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.9, ALogP 3.09, HBA 6, HBD 3, PSA 97.34, QED 0.61
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-HDJSIYSDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-OKILXGFUSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)c(Cl)c3)cn12
InChIKey: CXIYFBKPJSQXDU-HAQNSBGRSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.32, ALogP 3.48, HBA 6, HBD 3, PSA 111.33, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc4ccccc4c3)cn12
InChIKey: JKFQIDJSSIINNY-KRWDZBQOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.46, ALogP 2.81, HBA 6, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc(F)cc3)cn12
InChIKey: BCBAEHQTYTYENT-ZDUSSCGKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.39, ALogP 1.8, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: LJIBANXVQNPFQL-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCNC2)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: OYYYERXDJYFSLJ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.82, ALogP 1.92, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): CN1CCC(Nc2ncc(C(N)=O)c3nc(-c4ccc(Cl)cc4)cn23)CC1
InChIKey: MHNWMZVHCKXWBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.87, ALogP 2.65, HBA 6, HBD 2, PSA 88.55, QED 0.72
Compound (SMILES): NC(=O)c1cnc(NCC2CCCNC2)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: MDPIEVAHTVKPRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.87, ALogP 2.56, HBA 6, HBD 3, PSA 97.34, QED 0.63
Compound (SMILES): NC(=O)c1ncc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: VUQDZGWRLHHYTB-ZDUSSCGKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): NC(=O)c1ncc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DJXPMLBJIXXVFI-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(-c3ccccc3)cc12
InChIKey: YGUHBHHPYHSKIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 235.29, ALogP 3.5, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3)ccc12
InChIKey: BTNDHWMSGWYSIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.29, ALogP 3.5, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIKey: LMMCDIDKKPPLQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3cccc(F)c3)ccc12
InChIKey: NTWBRMMIDZZCAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
InChIKey: PPOQMSJVMJCEAI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of PARP6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3Cl)ccc12
InChIKey: AHUGREKQVFSUNY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.73, ALogP 4.16, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: GVMUKUHLUAJDSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12
InChIKey: IQDLYUBWYUECEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.75, ALogP 3.74, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)O)cc3Cl)ccc12
InChIKey: PGFIIDLKOWRJOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 313.74, ALogP 3.86, HBA 2, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3Cl)ccc12
InChIKey: QJNFNCVAIRRBKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.92, ALogP 3.22, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1
InChIKey: BENWFAKBOBCZKA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.84, ALogP 3.53, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XHBZYLUDOIQPFQ-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 199.16, ALogP -1.31, HBA 4, HBD 3, PSA 117.69, QED 0.51
Compound (SMILES): C=C1C[C@@](N)(C(=O)O)[C@H]2[C@@H]1[C@@H]2C(=O)O
InChIKey: OOLBYBOPYDRLHD-JXBXBTJBSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 197.19, ALogP -0.32, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 (unknown origin)
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-OCHAIDQKSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-ONZQZHTRSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-SEKJGCFDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-VITBEWHZSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: WLYANNSIDDXEGE-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: ZGIJKMUMOQFXNZ-ATIWLJMLSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin) using Mu-SRKSQQY-AMC as substrate by fluorescence assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 545.64, ALogP -4.12, HBA 10, HBD 9, PSA 269.06, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: XJPFLQNETXJYGM-QEUNAIBPSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 102.46 nM (pChEMBL 6.989999771118164)
Descriptors: MW 848.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O
InChIKey: HNOJIFKEMSBJPZ-CPDVWBMRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 228.78 nM (pChEMBL 6.639999866485596)
Descriptors: MW 817.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: OOHCWKUADKUPKV-PMUGGPHNSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 64.41 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1014.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O
InChIKey: TXNGMIPLYYSXFQ-STVCLKQXSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 61.48 nM (pChEMBL 7.210000038146973)
Descriptors: MW 753.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O
InChIKey: OHGHRJKCTSDISO-XFASLETNSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 310.29 nM (pChEMBL 6.510000228881836)
Descriptors: MW 677.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: YNHDZFWZRRDDQY-UQVNRYHBSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 52.11 nM (pChEMBL 7.28000020980835)
Descriptors: MW 708.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: MWYFQJKESFSJDY-CADBVGFASA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 302.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 637.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](CC(C)C)B(O)O
InChIKey: UAEAJFZMEGDXSZ-KNOXWWKRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 43.05 nM (pChEMBL 7.369999885559082)
Descriptors: MW 659.59
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O
InChIKey: SCIVKBAMTVUEHY-CWBXHPNXSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 22.01 nM (pChEMBL 7.659999847412109)
Descriptors: MW 606.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)B(O)O
InChIKey: ASMREOYKYFDQRM-MYHRABSESA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 714.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: VTZSBRPESADVJC-KFEALIJWSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 24.23 nM (pChEMBL 7.619999885559082)
Descriptors: MW 745.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: AKGOAAVLALZKCN-JSLVBRCRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin) in female plasma
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 784.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIKey: NOBULJMFZNZPPL-WTCRLXJDSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: Ki = 73.33 nM (pChEMBL 7.130000114440918)
Descriptors: MW 918.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3c(Cl)cccc3Cl)cc12
InChIKey: PKMVYECLFMXUSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 527.5, ALogP 6.36, HBA 5, HBD 1, PSA 68.4, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BSCFQWLVUOTQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 396.49, ALogP 4.01, HBA 6, HBD 1, PSA 81.54, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BOQLWDKHJXEOTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 410.52, ALogP 4.4, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)cc12
InChIKey: HBXGMYPLVUUOLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 448.57, ALogP 4.64, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2cccc(-c3cccc(F)c3)c2)cc1=O
InChIKey: MOFDBRQYFHQKMN-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 335.38, ALogP 3.44, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)cc1
InChIKey: KRWJUTWRMICORD-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 347.42, ALogP 3.31, HBA 5, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): COc1cncc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)n1
InChIKey: FBAQNBBLQHZCSK-KBPBESRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 349.39, ALogP 2.1, HBA 7, HBD 1, PSA 95.92, QED 0.77
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2cccc(CCc3ccccc3)c2)cc1=O
InChIKey: VBTBIYJAFVVTKZ-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.45, ALogP 3.42, HBA 4, HBD 1, PSA 60.91, QED 0.77
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(C[N+](=O)[O-])c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BKLKQXXGFNYIFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.32, ALogP 2.6, HBA 6, HBD 1, PSA 102.14, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(c3ccc(F)nc3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: SYTJEKSQLXHQLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.37, ALogP 3.91, HBA 5, HBD 1, PSA 71.89, QED 0.47
Compound (SMILES): O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LSQVHDRSPDDZCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.19, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: PVSPFSCSQUZEEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.38, ALogP 4.99, HBA 5, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: QZJLMAZMLHUZCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.73, ALogP 3.85, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): COc1ccc(OCCN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: REARCLAUKBZRAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.31, ALogP 3.2, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): Cc1cccc(OCCN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)c1
InChIKey: PTWBHYWMLDSMLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.31, ALogP 3.5, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 (unknown origin) binding to VCAM-1 in human THP1 cells after 30 mins by fibronectin mediated cell adhesion assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1
InChIKey: MKNYEHAAPJPQQP-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.47, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1
InChIKey: ZUFHEOXKGIZZGE-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: REYJDEBUUUCVQZ-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.51, ALogP 3.44, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccccc1CC[C@@H]1CC[C@H](CCc2ccccc2OC)N1C[C@@H](O)CO.Cl
InChIKey: CSVUTNFWRAYDBG-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): COc1cccc(CC[C@@H]2CC[C@H](CCc3cccc(OC)c3)N2C[C@@H](O)CO)c1.Cl
InChIKey: BCWVZMUGQOXTBH-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl
InChIKey: XOGVABQXFDHBIR-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3nc(C)cs3)nc2s1
InChIKey: PBOYDOVGTCZSGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 368.49, ALogP 4.3, HBA 7, HBD 1, PSA 73.92, QED 0.58
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)n1
InChIKey: XIEZWLPXIACEEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 372.91, ALogP 4.95, HBA 6, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)n1
InChIKey: DFNCCBYZMPHKDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.45, ALogP 4.44, HBA 6, HBD 1, PSA 64.69, QED 0.59
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(C(C)c4ccccc4)sc3n2)n1
InChIKey: TZEFSFNRGUGGIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 352.49, ALogP 4.86, HBA 6, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): C=C(c1ccccc1)c1cc2c(N)nc(-c3nc(C)cs3)nc2s1
InChIKey: DFBNAUSKOWYPSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.47, ALogP 4.77, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(C4(c5ccccc5)CC4)sc3n2)n1
InChIKey: NEGXZKPQYUOIFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.5, ALogP 4.79, HBA 6, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(N)c3ccsc3n2)o1
InChIKey: DGQVGYRTJCHHBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.28, ALogP 2.84, HBA 5, HBD 1, PSA 64.94, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(-c4ccccc4)sc3n2)o1
InChIKey: JNBHZYOEHBWUGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 307.38, ALogP 4.51, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: LMPCWHWIGICQCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.4, ALogP 4.43, HBA 5, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CC(C)N(CCOC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: NHFIEMNGVIAFJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
InChIKey: UNOFGQWDNLJPIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.91, ALogP 4.99, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIKey: IEENUMOCDKBVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 339.5, ALogP 3.4, HBA 5, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC(OC(=O)C(CO)c2cccc(C(F)(F)F)c2)CC1
InChIKey: WUBQAMJWWIKNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 331.33, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1
InChIKey: KTWQAWSQSOISLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 333.47, ALogP 3.35, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[I-]
InChIKey: QBMKZMQZHBIKTJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.49, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ILFQGJPUOKTJFS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.41, ALogP 3.07, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: WMUOPJLADBOCIX-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.46, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BEJYISOPDBBZRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 343.49, ALogP 3.52, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C
InChIKey: MDXUMQALCQXJNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 281.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.48, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
InChIKey: YHOBTARVXRPKOX-ATNAJCNCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=c1c(CCC(O)c2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: YURJXMTYTWJRMP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P05113
Assay: Inhibition of IL-5 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.49, ALogP 5.12, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PELWRGOVIGBKMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.56, ALogP 4.9, HBA 3, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: ZYUVIRYBRCERLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37