lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: BWSSPVMQSGXOPK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.6, ALogP 4.49, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WBNUUTHVNVJVKP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.63, ALogP 4.88, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): O=C(Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3)C1CCCC1
InChIKey: LHBIEQDJQZBDIU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.61, ALogP 4.64, HBA 5, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: QQXDCLSUQHUKKQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.63, ALogP 4.88, HBA 5, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): OC1(C(CN2CCNCC2)c2csc3ccccc23)CCCCC1
InChIKey: DRAQRLXEPIYYIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.52, ALogP 3.59, HBA 4, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): OC1(C(CN2CCNCC2)c2cc3ccccc3s2)CCCCC1
InChIKey: IFCHBQFBWRMERT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.52, ALogP 3.59, HBA 4, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CN1CCN(CC(c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@H](c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: BWOAFDUOQSWLKC-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 375.49, ALogP 2.36, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CC(C)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: CLUMAEDYPIYPDQ-FCHUYYIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.54, ALogP 3.14, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1
InChIKey: YLBUKTCCOHHXIG-FCHUYYIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.53, ALogP 2.9, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CCC1)N1CCCN(C2CCC2)CC1
InChIKey: MAMBMBWUPKBFJX-XZOQPEGZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.55, ALogP 3.29, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: UIGWTXCWWHYDSX-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(Br)cnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: JGWRDZMWZZWPDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.33, ALogP 6.93, HBA 5, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): Nc1cc(Oc2ccc(Nc3ccncc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1
InChIKey: IJHYURKJHDVSGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.41, ALogP 5.26, HBA 6, HBD 3, PSA 102.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cnccc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: HWYYKWYJHADYMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Nc1cc(Oc2ccc(Nc3nccnc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1
InChIKey: VVZYPOSFUXOOGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.4, ALogP 4.66, HBA 7, HBD 3, PSA 115.05, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.31, ALogP 2.09, HBA 6, HBD 2, PSA 118.77, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIKey: BLGMHJNMFMHBPM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.45, ALogP 3.47, HBA 9, HBD 1, PSA 126.23, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccco2)C1c1cccc([N+](=O)[O-])c1
InChIKey: VKOCSWJPDGDWGJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.4, ALogP 3.34, HBA 8, HBD 1, PSA 120.91, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIKey: HUCHXYSMXCKWIP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 428.47, ALogP 3.81, HBA 8, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): Cc1nc2cc(-c3ccc(OCc4ccccc4)c(C#N)c3)ccc2s1
InChIKey: GGOPQZHINXTGIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 7134 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.45, ALogP 5.72, HBA 4, HBD 0, PSA 45.91, QED 0.47
Compound (SMILES): Cc1ccc2ccc(-c3ccc(Cl)cc3C#N)cc2n1
InChIKey: BYFVDRQULSVRKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 278.74, ALogP 4.74, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4ccccc4)c(C#N)c3)cc2n1
InChIKey: AGKCPUQJKJZENU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 320.39, ALogP 5.75, HBA 2, HBD 0, PSA 36.68, QED 0.47
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)cc2n1
InChIKey: PQZMWEWZHYNTAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.38, ALogP 5.89, HBA 2, HBD 0, PSA 36.68, QED 0.46
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4cccnc4)c(C#N)c3)cc2n1
InChIKey: DISGEWVPWGIQEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.38, ALogP 5.14, HBA 3, HBD 0, PSA 49.57, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1
InChIKey: UCCQGLWDGDGAGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 472.45, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1
InChIKey: AUKODXIXKPYFEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.42, ALogP 1.77, HBA 5, HBD 2, PSA 102.15, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIKey: LZNQOLHEWHQXON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.5, ALogP 3.1, HBA 6, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1
InChIKey: CTPNBKNKDDNPCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 399.47, ALogP 1.79, HBA 6, HBD 2, PSA 111.38, QED 0.65
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIKey: VGMNBWJHGVEWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.44, ALogP 2.2, HBA 6, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): CCNc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: UGNFIQDGTUYKNT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.54, ALogP 3.94, HBA 5, HBD 2, PSA 60.08, QED 0.69
Compound (SMILES): CC(C)(C)CNc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DIAOPXQJRVGNLK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.62, ALogP 4.96, HBA 5, HBD 2, PSA 60.08, QED 0.6
Compound (SMILES): Cn1nc(N)c2c3c(c(N4CCCCC4)nc21)CN(Cc1ccccc1)CC3
InChIKey: SGUYQENZDHNYQM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.1, HBA 6, HBD 1, PSA 63.21, QED 0.76
Compound (SMILES): CC(=O)n1nc(N)c2c3c(c(N4CCCCC4)nc21)CN(Cc1ccccc1)CC3
InChIKey: FBEXOKGCNDBGIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 3.22, HBA 7, HBD 1, PSA 80.28, QED 0.72
Compound (SMILES): c1ccc(Cc2ccc(OCC3CCCCN3)cc2)cc1
InChIKey: YZRAMLLKPOGYCE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 281.4, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1CCN(C[C@@H](c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: GRUIIAQNNWQJPW-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(Cl)c2)C2(N)CCCCC2)CC1
InChIKey: BHCVJMVHWIDLDP-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.92, ALogP 3.33, HBA 3, HBD 1, PSA 32.5, QED 0.92
Compound (SMILES): CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: KWQYFYUCSMMMCY-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.55, ALogP 1.69, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCNCC1
InChIKey: JZEWMWJDKFJBIJ-DLBZAZTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.41, ALogP 1.02, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C)CC1
InChIKey: VHMDQKNEIOJHJP-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.43, ALogP 1.36, HBA 4, HBD 0, PSA 53.09, QED 0.81
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C(C)C)CC1
InChIKey: BFFZPSVFXVRZFM-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.49, ALogP 2.14, HBA 4, HBD 0, PSA 53.09, QED 0.79
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(CC(C)C)CC1
InChIKey: GWKSBOXYCRHXEI-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.51, ALogP 2.38, HBA 4, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1nccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: MHWOEFYKEQWZSW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.42, ALogP 5.56, HBA 6, HBD 3, PSA 104.82, QED 0.3
Compound (SMILES): Nc1cc(Oc2ccc(Nc3ncncc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1
InChIKey: IBZVGXIEIDAUIV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.4, ALogP 4.66, HBA 7, HBD 3, PSA 115.05, QED 0.39
Compound (SMILES): CSc1ncc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3ccnc(N)c3)c(F)c2)n1
InChIKey: YVLGPYOFSVFSHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.49, ALogP 5.38, HBA 8, HBD 3, PSA 115.05, QED 0.23
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3ccnc(N)c3)c(F)c2)n1
InChIKey: BIZAUQGRBCDFSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.47, ALogP 4.73, HBA 8, HBD 3, PSA 118.29, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccnc1
InChIKey: KOJAOTUSRSJRFI-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.38, ALogP 2.44, HBA 6, HBD 1, PSA 77.52, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccco1
InChIKey: QEHKCWCTQOSUOP-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 2.64, HBA 6, HBD 1, PSA 77.77, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccs1
InChIKey: JCHPOTOEIRYEPD-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 335.42, ALogP 3.11, HBA 6, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2Cc3ccccc3C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: AHZXPHRYECMLHI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.48, ALogP 3.71, HBA 7, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ROJXAKIYKFGECC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.91, ALogP 4.44, HBA 7, HBD 1, PSA 107.77, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: XTFPDGZNWTZCMF-DHZHZOJOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.48, ALogP 4.26, HBA 7, HBD 1, PSA 107.77, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccccc2Cl)C1c1cccc([N+](=O)[O-])c1
InChIKey: PNDFQQDVFPOEOP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.91, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.25
Compound (SMILES): N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1
InChIKey: JZWOETATNMCUMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.4, ALogP 5.5, HBA 3, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1
InChIKey: YINRDLFCSLEOLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 4.9, HBA 4, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): Cc1cccc(C#Cc2cncc(C#N)c2)n1
InChIKey: ZWOWJRDKGWIZDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 219.25, ALogP 2.06, HBA 3, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc2ccc(-c3cnc(Cl)c(C#N)c3)cc2n1
InChIKey: FCXAJLFDBPZDJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.63
Compound (SMILES): Cc1ccc2ccc(-c3cnc(-c4ccccc4)c(C#N)c3)cc2n1
InChIKey: NENPIXNGFVWRLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 321.38, ALogP 5.14, HBA 3, HBD 0, PSA 49.57, QED 0.51
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: UMCSMCWCGKGVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.46, ALogP 1.92, HBA 6, HBD 2, PSA 111.38, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCCc2ccccn2)c1
InChIKey: DNLAXQXZFNLJHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 485.48, ALogP 3.41, HBA 5, HBD 2, PSA 102.15, QED 0.39
Compound (SMILES): NCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIKey: QGHOBAGZKQWLLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.46, ALogP 1.91, HBA 6, HBD 3, PSA 128.17, QED 0.32
Compound (SMILES): COc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1
InChIKey: LQGBGIQOCRJGKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 529.54, ALogP 3.81, HBA 6, HBD 2, PSA 111.38, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2ccc(F)c(F)c2)c(CO)c1
InChIKey: CRFZOUPYNGVSGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.35, ALogP 1.65, HBA 5, HBD 2, PSA 93.28, QED 0.89
Compound (SMILES): c1ccc(Oc2ccc(OCC3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(Cc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: YZRAMLLKPOGYCE-GOSISDBHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 281.4, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OC[C@H]4CCCCN4)cc3)cc2)cc1
InChIKey: OFUKQKWKCUIKLJ-OAQYLSRUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.47, ALogP 5.67, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cc1
InChIKey: OFUKQKWKCUIKLJ-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 359.47, ALogP 5.67, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1
InChIKey: YGBBVYDQOPWHSA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 426.54, ALogP 4.52, HBA 7, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(-c3ccc(Br)cc3)n2)cc1
InChIKey: TVFKIHOEEAGATR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 568.5, ALogP 6.31, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)ccnc2c1OC1CCCC1
InChIKey: CGFNGPFORQBZLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.3, ALogP 6.01, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)nccc2c1OC1CCCC1
InChIKey: PHIWHTOIEFIDDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.3, ALogP 6.01, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)ncnc2c1OC1CCCC1
InChIKey: ZHOWXBSNFBWDAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.29, ALogP 5.41, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CCOC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: RFQOFHMSLNYKEJ-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.52, ALogP 2.89, HBA 5, HBD 0, PSA 62.32, QED 0.71
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1C(=O)C1CC1)N1CCCN(C2CCC2)CC1
InChIKey: FNAOEBMIWVMNPQ-FCHUYYIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.54, ALogP 2.67, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1CC1CC1)N1CCCN(C2CCC2)CC1
InChIKey: GSULGRBGFWWLNB-XZOQPEGZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.55, ALogP 3.14, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XNTDNBYHJFCUMA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 295.39, ALogP 4.24, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COc1cc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: UIVCPDXBOGUSDB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.51, ALogP 5.83, HBA 4, HBD 0, PSA 30.29, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: NGROOZMESKWZQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.52, ALogP 4.57, HBA 7, HBD 1, PSA 107.77, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(C)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: HAAYACSSCTVICJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.52, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: WIRHBSQCWOVAMI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.54, ALogP 4.58, HBA 8, HBD 1, PSA 117, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JJNDZPAFHHQDRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.49, ALogP 3.76, HBA 8, HBD 1, PSA 117, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Br)c1)C2=O
InChIKey: ZCTHJSDWJKPSDE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 558.56, ALogP 8.42, HBA 4, HBD 1, PSA 83.13, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(Br)cc1)C2=O
InChIKey: NCQHAHARXUIZFP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 558.56, ALogP 8.42, HBA 4, HBD 1, PSA 83.13, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(OC)c1)C2=O
InChIKey: SLYXKFRYYRXHFU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.69, ALogP 7.66, HBA 5, HBD 1, PSA 92.36, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(OC)cc1)C2=O
InChIKey: VHAZYSUVKFWXEC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 509.69, ALogP 7.66, HBA 5, HBD 1, PSA 92.36, QED 0.12
Compound (SMILES): COc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIKey: ZCPIQKOKNVQSDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.52, ALogP 3.46, HBA 6, HBD 2, PSA 94.31, QED 0.54
Compound (SMILES): CCNCc1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: GXDPLMDIWGKEAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 359.42, ALogP 2.27, HBA 5, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): COCCCNCc1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: WRDOEWKDTJCVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.48, ALogP 2.28, HBA 6, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SC(C)C
InChIKey: FGYBFQBXPZITQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.41, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SCC(C)C
InChIKey: DHFAPSANOAWJDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 334.44, ALogP 1.97, HBA 4, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)nc1
InChIKey: VFNLQGFWLLNNHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 338.31, ALogP 2.44, HBA 4, HBD 1, PSA 73.05, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: MFZMQTXBPSJJSE-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 351.37, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: SHFDEFVZLYQBBC-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 301.36, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Clc1ccc(Cc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: DSNLDHKZQOSFIC-GOSISDBHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 315.84, ALogP 4.45, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(Cc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: DSNLDHKZQOSFIC-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.84, ALogP 4.45, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: VDDNNPXCPZYIDH-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.82, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): O=C(O)CN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UONPGQMBZPLCLV-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.85, ALogP 4.45, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): C=CCn1nc(C(=O)Nc2ccc(OC)cc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIKey: UEPZOQFLWJNJDL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.57, ALogP 4.75, HBA 7, HBD 2, PSA 98.14, QED 0.5
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIKey: UZWYUWCKTSDHEH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.57, ALogP 4.42, HBA 6, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1cc(C(=O)NCc2ccccc2)nn1Cc1ccccc1
InChIKey: LDFAJSVTRLYHSP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.63, ALogP 5.28, HBA 6, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(Cc3cc(Cl)ccc3OC)n2)cc1
InChIKey: XFVIVPVOVWFIKG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.1, ALogP 6.27, HBA 8, HBD 2, PSA 107.37, QED 0.26
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)coc2c1OC1CCCC1
InChIKey: GRISBZHYXINLBD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.27, ALogP 6.21, HBA 5, HBD 1, PSA 56.52, QED 0.56
Compound (SMILES): COc1ccc2c(c1OC1CCCC1)OCCC2Nc1c(Cl)cncc1Cl
InChIKey: JSIJDONSUVBYPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.31, ALogP 5.65, HBA 5, HBD 1, PSA 52.61, QED 0.69
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1
InChIKey: YUTTWVBLGONANE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.28, ALogP 5.57, HBA 6, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCC(=O)O
InChIKey: LBNYLXCDRMDCFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.2, ALogP 3.71, HBA 7, HBD 2, PSA 110.89, QED 0.59
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCC(=O)O
InChIKey: FGYSRZOVQZGLKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 439.25, ALogP 4.49, HBA 7, HBD 2, PSA 110.89, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCl)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JCFGHRVDIQVAIN-YNEHKIRRSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human TK1 by liquid scintillation counting
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 369.81, ALogP 0.13, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YPCUGQFBNXWIFJ-RCCFBDPRSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human TK1 by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 397.44, ALogP 0.74, HBA 8, HBD 2, PSA 115.03, QED 0.63
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCCC2)CC1
InChIKey: NLABRTQYIRNDPI-FCHUYYIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.53, ALogP 2.67, HBA 4, HBD 0, PSA 53.09, QED 0.76