lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GCCFOYRWIAVTCA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 452.33, ALogP 2.89, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: MPSXJCHOZVGVGI-CYBMUJFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.45, ALogP 1.28, HBA 6, HBD 3, PSA 119.11, QED 0.72
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CCC1)C2
InChIKey: AYWIUHKKDARFIP-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 423.52, ALogP 2.06, HBA 6, HBD 3, PSA 119.11, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1C
InChIKey: OVGOHHDHXOMVSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CN(C(=O)C1CCCCC1)[C@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1
InChIKey: NCBLHOIYRNPNIJ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.06, ALogP 3.96, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): CCC[C@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: HUWWMXFLXRQHOX-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.48, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: RZUNPHILLASKHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.95, ALogP 3.49, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WYTXTYOLYMMDCW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.48, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIKey: LRNHIFFROICLCJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 1.06, HBA 7, HBD 2, PSA 133.32, QED 0.46
Compound (SMILES): O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZJBLIILJIFWDHP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.51, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OCC)c1OCC
InChIKey: NRCLKFNYCQXXAL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 548.59, ALogP 5.02, HBA 9, HBD 1, PSA 101.91, QED 0.33
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: NJHUORLPMNSFLB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.55, ALogP 3.55, HBA 5, HBD 2, PSA 101.93, QED 0.34
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCCO3)cc1
InChIKey: LVGJFPBFENMSKI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.47, ALogP 3.59, HBA 8, HBD 1, PSA 92.68, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: HSFOMBDSDMOJCP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.53, ALogP 3.6, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1
InChIKey: ZCJYXMGAZICHPN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.95, ALogP 3.77, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC(C)C)C2
InChIKey: PPXHRXWNCOILFQ-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.51, ALogP 1.92, HBA 6, HBD 3, PSA 119.11, QED 0.67
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1
InChIKey: KRKNSARESAMDEE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.44, ALogP 3.55, HBA 8, HBD 1, PSA 92.68, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: AWDSUFIHUSMPAR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.43, ALogP 2.16, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: XZFOATQBCODVSR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 474.6, ALogP 2.53, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)C(CC(C)C)(CC(C)C)C2
InChIKey: DAPPCXAQRDCMPG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 467.61, ALogP 3.33, HBA 6, HBD 3, PSA 119.11, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1
InChIKey: YUOAPDQYFOIVNS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 3.04, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): ClCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: UOLSUAISTAABPY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 255.75, ALogP 3.37, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: HUWWMXFLXRQHOX-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 397.48, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1
InChIKey: LQLNFJVHRIWFTO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: SBJYHMQPQSBUBA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.09, HBA 5, HBD 3, PSA 125.04, QED 0.58
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NDCGWDYXJPEWRR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 5.19, HBA 3, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: BYFYQDNROZOLIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.56, ALogP 3.39, HBA 6, HBD 0, PSA 65.98, QED 0.51
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: VKCFJXPSFRUTDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1
InChIKey: SJOFPXWNHBZWOX-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 451.6, ALogP 3.05, HBA 7, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GLFZNNLEMNMSQE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.42, ALogP 3.91, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1C.[Na+]
InChIKey: FETWDLROFBBHPA-QUIVHVOCSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 520.53, ALogP 4.72, HBA 8, HBD 1, PSA 109.75, QED 0.3
Compound (SMILES): CCOc1cccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: SCKGCOPJBBAWME-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 3.93, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: DPNFTGXQMOIHKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.54, ALogP 1.82, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(NC(C)=O)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[K+]
InChIKey: ILHNYSHSBZUJSR-SIZUISDESA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 473.48, ALogP 4.35, HBA 6, HBD 2, PSA 111.16, QED 0.37
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RYEVVTBWAHSOKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.34, ALogP 5.41, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ILNPRELUGQHUMU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 1.81, HBA 5, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1
InChIKey: WTVDGWPQROHFND-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 401.48, ALogP 3.04, HBA 4, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QJKGJGURDPRKGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.46, ALogP 2.13, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(c4ccccc4)CC3)C(=O)O)cc2)cc1
InChIKey: GVUFJCREUUFMPP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 3.31, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): Nc1nc(N)c2nc(CCOc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: JTHMPDYXHCUKIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.43, ALogP 0.25, HBA 10, HBD 5, PSA 216.53, QED 0.28
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: MBMKXSULFVLRQS-RKEQJQHUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): COc1ccccc1C1(O)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1ccccc1
InChIKey: KDCDOLUMTVGNHE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NC4CC4)c3)cc2)C(=O)O)c(C)c1
InChIKey: KUZMKJHBJRIPSL-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to GP2b3a receptor
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.64, ALogP 4.54, HBA 4, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ZNRFEQPTBFAHSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.51, ALogP 4.74, HBA 8, HBD 0, PSA 81.68, QED 0.42
Compound (SMILES): NCCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: FRGNWIPYAKQYQL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 250.35, ALogP 2.48, HBA 2, HBD 2, PSA 38.05, QED 0.86
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: LXPHVGHGSNLHAG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)O)c2)cc1
InChIKey: SQJQXLIPEOMOPN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.44, ALogP 3.52, HBA 7, HBD 2, PSA 111.52, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CPXPSOCKTSIDJD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.32, ALogP 5.13, HBA 6, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IUBQFXBBEJQVMV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.43, ALogP 3.73, HBA 8, HBD 1, PSA 117.36, QED 0.34
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1
InChIKey: BEOPICWDIUVLRU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.49, ALogP 4.98, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): COC(=O)c1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: YKHVTFMXBOREDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.47, ALogP 3.61, HBA 8, HBD 1, PSA 100.52, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IBHRHASLMMYFEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.52, ALogP 3.23, HBA 8, HBD 1, PSA 108.36, QED 0.52
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1
InChIKey: PLFIEKUAKHVMIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 462.52, ALogP 4.54, HBA 7, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1
InChIKey: IDDGCVGQUZZIPY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.49, ALogP 4.98, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: HUUWRVJBRKRKHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.43, ALogP 4.12, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1.[Na+]
InChIKey: OYKLTWPYWFJGDM-RKEQJQHUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 536.53, ALogP 4.42, HBA 9, HBD 1, PSA 118.98, QED 0.28
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): OCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: YFKAGZCIJHYSFZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 237.3, ALogP 2.12, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KKXDITRWMCWOGM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.53, ALogP 4.5, HBA 9, HBD 0, PSA 90.91, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: KQNUAQHRNMKXBS-AHHFYGMGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1497.76
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1
InChIKey: AFZSZVWTPJVSMZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.48, ALogP 4.37, HBA 7, HBD 1, PSA 87.11, QED 0.44
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1
InChIKey: UWRJUMIPKBRANC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.42, ALogP 3.22, HBA 7, HBD 1, PSA 87.11, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1
InChIKey: NGDVYWJMHOBKQV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.5, ALogP 3.89, HBA 7, HBD 1, PSA 77.46, QED 0.56
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIKey: WWMOPKHFPOIUHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)cc2OC)cc1
InChIKey: ARCCNAPMMHWOCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1
InChIKey: KJNXTLHIZCKQRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.48, ALogP 3.78, HBA 7, HBD 2, PSA 103.32, QED 0.53
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: KXXRKZIKDIWNSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.52, ALogP 0.43, HBA 8, HBD 2, PSA 122.09, QED 0.53
Compound (SMILES): COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: SUKHVLAHDGZTPC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): O=C1OC(O)(c2ccccc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: SDCJODJPKKXXTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.4, ALogP 3.81, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIKey: HEEXATKNWQMTKJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 550.56, ALogP 4.17, HBA 10, HBD 1, PSA 111.14, QED 0.39
Compound (SMILES): NCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: BPDAOPLNZXIVQI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 236.32, ALogP 2.09, HBA 2, HBD 2, PSA 38.05, QED 0.8
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: HIOIBSDPMJWBMG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.85, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: GTADCEYWHLRYOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 455.29, ALogP 5.12, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): NC(=O)C12NC(Cc3ccccc31)c1ccccc12
InChIKey: IFLVGRRVGPXYON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.3, ALogP 1.62, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): O=C(O)C12NC(Cc3ccccc31)c1ccccc12
InChIKey: OQFHKXAWMIOICI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 251.29, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1
InChIKey: LCTRHYXOTRTJQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: OKLOPBKXGZVBCB-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.56, ALogP 4.57, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2OC)cc1
InChIKey: NUGYAMLAUIVHKL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1
InChIKey: BIXNVCGHAZAOLY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.87, ALogP 4.48, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1.[Na+]
InChIKey: QTBXSWKNBOWQIN-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1
InChIKey: SGMHXYMWOLAIMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): CCC(=O)C12NC(Cc3ccccc31)c1ccccc12
InChIKey: DOEPASAVUIPEFW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 263.34, ALogP 3.11, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIKey: MJCQAXMJLOGLCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: NVWRIJAHXFWOBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.C[N+](C)(C)CCO
InChIKey: SPQWJILBFFUGJH-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ABTJDYUDDLHWCG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.53, ALogP 3.86, HBA 10, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: GCLJDQQEPIRTNF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.45, ALogP 4.1, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZLGDGRLTDMLDDP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.43, ALogP 3.73, HBA 8, HBD 1, PSA 117.36, QED 0.34
Compound (SMILES): c1ccc2c(c1)CC1NC2c2ccccc21
InChIKey: SAWOLAINNGNEPL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 207.28, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): IC12NC(Cc3ccccc31)c1ccccc12
InChIKey: DRAHQLWRVJHXLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.17, ALogP 3.52, HBA 1, HBD 1, PSA 12.03, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: CZNBDSTYWDTZEW-YFHXMBQYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1504.8
Compound (SMILES): COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: OKZRQVZTVLKRLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.47, ALogP 4.41, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1
InChIKey: PICHQRVDTXJGHA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.43, ALogP 3.53, HBA 7, HBD 2, PSA 94.45, QED 0.6
Compound (SMILES): COc1cc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc(OC)c1OC
InChIKey: SHTFYWSWZGSFTJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): CCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: PWOMGUJYIACTOZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.33, ALogP 3.54, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: FIUSEJZZMQXDRM-NGURIHQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2OC)cc1
InChIKey: PVBMZCNYYKVYCL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1
InChIKey: YJGADOCQUFXVMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): CCC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
InChIKey: XNRBBSJYERPMMB-GKPLWNPISA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.6, ALogP 6.61, HBA 4, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(CO)cnc32)CC1
InChIKey: MEWHFGOCTSSITK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.89, ALogP 3.77, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1
InChIKey: DJUNTHAWPBMJGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C=O)cnc32)CC1
InChIKey: UYSOOAKLZHYZOH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.88, ALogP 4.09, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): CCNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
InChIKey: GBKKSIQCKBSRBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat GnRH receptor binding
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.73, ALogP 5.87, HBA 3, HBD 4, PSA 86.02, QED 0.17
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: JOFLWUQNEHCQRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.48, ALogP 3.84, HBA 8, HBD 1, PSA 92.68, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1
InChIKey: IAUHCACBQAIBNK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cccc(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: GVDXSUKFBRQDFV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.45, ALogP 4.1, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1
InChIKey: VZYMQNGHMAKWDO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.5, ALogP 4.94, HBA 6, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: FZNWHURKGWXPCC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c(OC)c(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: DNBPCNHUCLIRKO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.5, ALogP 4.12, HBA 7, HBD 1, PSA 83.45, QED 0.5
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1
InChIKey: MAGGKBPCDJALCG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC
InChIKey: KFPPISQYQPSBMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): COC(=O)/C=C/CNC(=O)C(Cc1ccccc1)NC(C)=O
InChIKey: RGCYVAABJAFFLP-RMKNXTFCSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.35, ALogP 0.58, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1
InChIKey: GDEUZHXVKFARAU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Tested for inhibitory activity against Telomerase in telomerase repeat amplification protocol (TRAP) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 5.39, HBA 4, HBD 2, PSA 53.18, QED 0.38
Compound (SMILES): COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCN(C)C)c34)c2c1
InChIKey: GOCZKPDHVLYWBI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Tested for inhibitory activity against Telomerase in telomerase repeat amplification protocol (TRAP) assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.48, ALogP 5, HBA 4, HBD 2, PSA 53.18, QED 0.45