lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LDDSRGGMIQLXIO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.46, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21
InChIKey: JKPIEERTYCXDIK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of pyruvate kinase PKM2 (unknown origin)
Measurement: AC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.46, ALogP 1.61, HBA 6, HBD 0, PSA 89.98, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1
InChIKey: SDLCCJUNEBAOGY-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 275.74, ALogP 3.91, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cccnc1N1C[C@H]2C(=O)N(C)C(=N)N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1
InChIKey: OVZBZLASXPSCEA-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.55, ALogP 3.02, HBA 7, HBD 2, PSA 105.34, QED 0.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)C[C@H]2C1=O
InChIKey: LWVMTILRDSZVMA-CYFREDJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.53, ALogP 2.88, HBA 7, HBD 2, PSA 119.9, QED 0.63
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cn3)C[C@H]2C1=O
InChIKey: CHTLTXJCMNCJSN-MBSDFSHPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.51, ALogP 3.15, HBA 6, HBD 2, PSA 96.11, QED 0.64
Compound (SMILES): COc1cccc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1
InChIKey: DHDYCYIAHXOSEU-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.55, ALogP 3.02, HBA 7, HBD 2, PSA 105.34, QED 0.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3cccc(C(F)(F)F)n3)C[C@H]2C1=O
InChIKey: MRXXJZQTWMXYNQ-SBUREZEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.52, ALogP 4.03, HBA 6, HBD 2, PSA 96.11, QED 0.57
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccn3)C[C@H]2C1=O
InChIKey: AAWSEFDIDJLXJF-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.51, ALogP 2.4, HBA 7, HBD 2, PSA 109, QED 0.66
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: PTLJUNIICOHEHE-JTSKRJEESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 preincubated with substrate
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 447.5, ALogP 2.54, HBA 7, HBD 2, PSA 109, QED 0.64
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(Cl)cn3)C[C@H]2C1=O
InChIKey: IBKRVASDDLTZLT-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.95, ALogP 3.06, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XCUAIINAJCDIPM-XVFCMESISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.22, ALogP -2.34, HBA 9, HBD 5, PSA 137.07, QED 0.38
Compound (SMILES): N.N.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
InChIKey: YFWCPDLWULUBAP-WFIJOQBCSA-N
Target: Orotidine phosphate decarboxylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T6J6
Assay: Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.2, ALogP -3.21, HBA 9, HBD 5, PSA 191.41, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VSHCSEYFWRZIDV-SFTDATJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 449.51, ALogP 0.54, HBA 4, HBD 5, PSA 146.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VOZLSGRWMCCNDH-LDXVYITESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP -0.33, HBA 4, HBD 4, PSA 129.97, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: ZJXOZIPSIYNOSE-IDVLALEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.44, ALogP -1.21, HBA 5, HBD 5, PSA 159.07, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: QYRLUWJQVWWSHV-LIOBNPLQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP -0.17, HBA 4, HBD 4, PSA 127.31, QED 0.44
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: PKJJCHZRJKATSA-RCPFAERMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP -1.05, HBA 5, HBD 5, PSA 156.41, QED 0.29
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: KVIQAIBUQIYFCE-DFQHDRSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP -1.03, HBA 4, HBD 6, PSA 163.19, QED 0.18
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: YCXOXQNYJNJIPS-LIOBNPLQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP -1.92, HBA 5, HBD 7, PSA 192.29, QED 0.12
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MHHORFPFSAYJRI-BHIFYINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins by cAMP EIA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.57, ALogP -0.2, HBA 5, HBD 6, PSA 175.28, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NYDAOAOFRBMAPQ-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins by cAMP EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.43, HBA 3, HBD 4, PSA 117.08, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VSHCSEYFWRZIDV-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins by cAMP EIA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.51, ALogP 0.54, HBA 4, HBD 5, PSA 146.18, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1
InChIKey: YBPIBGNBHHGLEB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase FAB1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P34756
Assay: Inhibition of Saccharomyces cerevisiae GST-tagged Fab1 incubated for 15 mins in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.49, ALogP 3.5, HBA 9, HBD 2, PSA 132.29, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1NC1CCN(C)CC1
InChIKey: WTMAVQXSCLQTCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG by microbeta scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 2.79, HBA 6, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIKey: XEDMJQGYEUEUJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.98, ALogP 3.44, HBA 6, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2ccccc2)cc1
InChIKey: PTAYSGKMHQTIBK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.41, ALogP 2.9, HBA 4, HBD 2, PSA 102.74, QED 0.53
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1ccc(Cl)c(Cl)c1
InChIKey: QUCYDIZKOIETCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 403.27, ALogP 4.2, HBA 3, HBD 2, PSA 93.51, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: YBWGNQBCHVCNFS-WBIOMSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 522.73, ALogP 4.58, HBA 6, HBD 2, PSA 63.19, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCSCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: UWOSVHLQBJCRKG-WBIOMSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 538.8, ALogP 5.29, HBA 6, HBD 2, PSA 53.96, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCNCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MJOASWYRHSZQRG-WDOOIYNRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 549.8, ALogP 4.93, HBA 6, HBD 3, PSA 65.99, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: XLKMPUKWYIFXKF-GRVLVFFXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 520.71, ALogP 4.87, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: JQVPXABUZCLODH-QDBWGMRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 534.74, ALogP 5.26, HBA 5, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: JGXVOAQWJQPIDB-OXYWNYKLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 548.77, ALogP 5.65, HBA 5, HBD 2, PSA 71.03, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SQNFGAWWNIPHLE-WBIOMSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 506.73, ALogP 5.34, HBA 5, HBD 2, PSA 53.96, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: LWHWPAGNHWEOMG-QDYDXRKJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 520.76, ALogP 5.73, HBA 5, HBD 2, PSA 53.96, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: LUJPPSLEDAYBGR-WDOOIYNRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 534.79, ALogP 6.12, HBA 5, HBD 2, PSA 53.96, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: IFLLDHWKZPSVMJ-ZTCKQMQQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.81, ALogP 6.51, HBA 5, HBD 2, PSA 53.96, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: RKZVUTFVBNAVPV-OGMWUDCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 562.84, ALogP 6.9, HBA 5, HBD 2, PSA 53.96, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: WURITZSMFADXAJ-JRXUBHRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 576.87, ALogP 7.29, HBA 5, HBD 2, PSA 53.96, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: TWBWBKOQSYWKQM-ZTCKQMQQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 548.81, ALogP 6.46, HBA 5, HBD 1, PSA 45.17, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SWQCJRBNEYNZAJ-OGMWUDCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 562.84, ALogP 6.85, HBA 5, HBD 1, PSA 45.17, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: GNEJSUKYIBOPAJ-JRXUBHRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 576.87, ALogP 7.24, HBA 5, HBD 1, PSA 45.17, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: NWTKQFTXRMPAJC-WDOOIYNRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 566.78, ALogP 4.59, HBA 7, HBD 2, PSA 72.42, QED 0.3
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: IZLPIICHZOQKTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 421.44, ALogP 6.29, HBA 4, HBD 3, PSA 65.62, QED 0.35
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1F
InChIKey: LSPMQVTZNPQXAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 439.43, ALogP 6.43, HBA 4, HBD 3, PSA 65.62, QED 0.34
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)cn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: PNANBVWJRCPYJB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.46, ALogP 5.88, HBA 4, HBD 3, PSA 65.62, QED 0.4
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SDRFDUIMSCSIFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 385.46, ALogP 6.02, HBA 4, HBD 3, PSA 65.62, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: JMQHXTPOQFKWGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.4, ALogP 5.28, HBA 4, HBD 3, PSA 65.62, QED 0.46
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: YYLPTPJOWFJPTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: XOZVRDQYDBYITO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.4, ALogP 5.28, HBA 4, HBD 3, PSA 65.62, QED 0.46
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: JDIZUWGLJSYCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: IDCYJIXJAWIGMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.81, ALogP 3.34, HBA 6, HBD 1, PSA 77.11, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: PBBLZBUJHLNSRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.81, ALogP 3.04, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2c(Cl)cccc2Cl)n1
InChIKey: JRCGYAAWGVMLMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
InChIKey: KVMZEFZVTUVVAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.38, ALogP 2.27, HBA 7, HBD 2, PSA 103.13, QED 0.59
Compound (SMILES): Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1
InChIKey: LKNYWEOBQHMSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 361.41, ALogP 2.58, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: NNGCTIVKZKXWGS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.25, ALogP 3.27, HBA 7, HBD 2, PSA 103.13, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
InChIKey: YWMBSOPSEUFEGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 381.83, ALogP 2.93, HBA 7, HBD 2, PSA 103.13, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1
InChIKey: YLBXBHSEZZNJPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.79, ALogP 3.13, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1
InChIKey: VCZAFUUQQIEMKI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 2.71, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: SQCOAXUEBSJCGO-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.03, ALogP 5.24, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: ANOBKCGPGHZZIZ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 529.06, ALogP 5.59, HBA 4, HBD 2, PSA 103.78, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: NWPZMKFVNMUTAR-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 572.13, ALogP 5.13, HBA 5, HBD 2, PSA 107.02, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](CCN)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: GYNSPNKJOUPRON-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 544.07, ALogP 4.57, HBA 5, HBD 4, PSA 138.59, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: RCMKEHGKPIDYSM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.13, ALogP 5.18, HBA 5, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: LDWAKTDSZSERFS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Competitive binding affinity to human S1P1R receptor expressed in CHO cell membranes by Schild plot analysis
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 586.15, ALogP 5.52, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: LDWAKTDSZSERFS-AREMUKBSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.15, ALogP 5.52, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): Oc1cccc(Oc2c(F)c(F)nc(N3CCOCC3)c2F)c1
InChIKey: KJNYOLGEPJHSAG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.27, ALogP 2.83, HBA 5, HBD 1, PSA 54.82, QED 0.88
Compound (SMILES): Oc1cccc(Oc2c(F)c(N3CCOCC3)nc(F)c2Cl)c1
InChIKey: TVWZJBHGHGJYSS-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 342.73, ALogP 3.35, HBA 5, HBD 1, PSA 54.82, QED 0.87
Compound (SMILES): Oc1cccc(Oc2c(F)c(F)nc(N3CCCCC3)c2F)c1
InChIKey: CFHUGHCMWCWLGK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 324.3, ALogP 3.99, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): Cc1cc(Oc2cccc(O)c2)nc(-c2ccccc2)n1
InChIKey: KFAWUDYRDFGOGJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.31, ALogP 3.95, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cccc(Oc2ccnc(N3CCOCC3)c2)c1
InChIKey: KNOXAJFUOMNOCO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 272.3, ALogP 2.42, HBA 5, HBD 1, PSA 54.82, QED 0.93
Compound (SMILES): COc1cccc(Oc2ccnc(N3CCOCC3)c2)c1
InChIKey: AQRKQRWMELRXEW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 286.33, ALogP 2.72, HBA 5, HBD 0, PSA 43.82, QED 0.86
Compound (SMILES): Oc1cccc(Oc2ccc(-c3cccc(O)c3)nc2)c1
InChIKey: YQDXWRKPNBTQMB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 3.95, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(Oc3cccc(O)c3)cn2)cc1
InChIKey: RKBALSWFSRITQU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.3, ALogP 3.95, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): COc1cccc(Oc2ccc(-c3cccc(OC)c3)nc2)c1
InChIKey: IMYWDFKCBWKOOX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.35, ALogP 4.56, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): N#Cc1cccc(Oc2ccc(-c3cccc(O)c3)nc2)c1
InChIKey: VUWYQPZMKVVUEX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 288.31, ALogP 4.12, HBA 4, HBD 1, PSA 66.14, QED 0.79
Compound (SMILES): COc1cc(C)cc(Oc2ccnc(N3CCOCC3)c2)c1
InChIKey: HDIPXGADWSHHGU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 300.36, ALogP 3.03, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): COc1cc(Cl)cc(Oc2ccnc(N3CCOCC3)c2)c1
InChIKey: NKSJKIJNWTWQTQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.78, ALogP 3.37, HBA 5, HBD 0, PSA 43.82, QED 0.86
Compound (SMILES): CCOc1cccc(Oc2ccnc(N3CCOCC3)c2)c1
InChIKey: GTRSFUSCDQYGJE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.36, ALogP 3.11, HBA 5, HBD 0, PSA 43.82, QED 0.85
Compound (SMILES): CCOc1cccc(Oc2cc(C)nc(N3CCOCC3)c2)c1
InChIKey: SHUXBNFLNVNMPB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.39, ALogP 3.42, HBA 5, HBD 0, PSA 43.82, QED 0.85
Compound (SMILES): COc1cc(C)cc(Oc2cc(C)nc(N3CCOCC3)c2)c1
InChIKey: MTVRVVKFPFPSMI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.39, ALogP 3.34, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): Cc1cc(Oc2cccc(C#N)c2)cc(N2CCOCC2)n1
InChIKey: OLURZHXLCSQRNI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 2.89, HBA 5, HBD 0, PSA 58.38, QED 0.87
Compound (SMILES): COc1cccc(Oc2cc(C)nc(N3CCOCC3)c2)c1
InChIKey: LXHQSHSQMOWJCB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.36, ALogP 3.03, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): COc1cccc(Oc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: HZWISPZEEHDUMF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.34, ALogP 4.25, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccc(O)cc2)nc(-c2ccccc2)n1
InChIKey: LZBKDRYMSQVBGM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 278.31, ALogP 3.95, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Cc1cc(Oc2cccc(C#N)c2)nc(-c2ccccc2)n1
InChIKey: IWVUOCJAPYWQIA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.32, ALogP 4.12, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1
InChIKey: SJHYRSDSTDNDIP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 277.32, ALogP 4.55, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cccc(Oc2cc(C)nc(-c3ccccc3)c2)c1
InChIKey: DCBQPDIKYSSVDF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 291.35, ALogP 4.86, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): Oc1ccc(-c2cc(Oc3cccc(O)c3)ccn2)cc1
InChIKey: ZQHIMKOUCTWMPM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.3, ALogP 3.95, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)ccn2)cc1
InChIKey: NMOBRIDLAWFOOL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 321.38, ALogP 4.87, HBA 4, HBD 0, PSA 40.58, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2)cc1
InChIKey: WAAJEIGWGSZNPQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 335.4, ALogP 5.17, HBA 4, HBD 0, PSA 40.58, QED 0.64
Compound (SMILES): O=C1N=C(Nc2cccc(O)c2)S/C1=C\c1cccc(O)c1
InChIKey: DZMICVVRVNEAFB-ZSOIEALJSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 312.35, ALogP 3.18, HBA 5, HBD 3, PSA 81.92, QED 0.74
Compound (SMILES): NC(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12
InChIKey: UOULUMOUSLORSD-QGZVFWFLSA-N
Target: Macrophage migration inhibitory factor homologue (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5C5
Assay: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 403.47, ALogP 2.59, HBA 5, HBD 2, PSA 103.91, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ATULJSMRIAVHMJ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 394.43, ALogP 3.27, HBA 7, HBD 2, PSA 98.51, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ZDKWIWBHZBARRN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 259.31, ALogP 2.04, HBA 5, HBD 1, PSA 60.18, QED 0.89
Compound (SMILES): FC(F)(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: PUCADISPXQCOJH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 327.31, ALogP 2.97, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): CCCCCCCCOC(=O)C(O)CC
InChIKey: IFQMZNJKZHSPSP-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.32, ALogP 2.66, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCC(O)C(=O)OCCCCc1ccccc1
InChIKey: YFQWFUQJELPCEC-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.31, ALogP 2.32, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CCC(O)C(=O)OCCCCCc1ccccc1
InChIKey: NXJJGEPCDHFPSF-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.34, ALogP 2.71, HBA 3, HBD 1, PSA 46.53, QED 0.57