lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WFNOPNJYCVFERE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.57, ALogP 4.33, HBA 5, HBD 3, PSA 128.17, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1CO2
InChIKey: XBRIDFAVLXDLOQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.55, ALogP 3.99, HBA 7, HBD 2, PSA 135.84, QED 0.27
Compound (SMILES): CCOC(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-]
InChIKey: ISMGSHFSMVGODM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.71, ALogP 1.97, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): COC(=O)Cc1c(C(=O)OC)c(O)nc2cc(Cl)ccc12
InChIKey: ZFTQEXZLGBJFFC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.71, ALogP 2.1, HBA 6, HBD 1, PSA 85.72, QED 0.87
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C#N
InChIKey: UQFWLMQNXHQZJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.69, ALogP 2.08, HBA 4, HBD 1, PSA 79.19, QED 0.84
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccc(Cl)cc4)CC3)ccc2[nH]1
InChIKey: QAHMMZQSMDIJJU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.89, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.67
Compound (SMILES): Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 316.31, ALogP 2.7, HBA 4, HBD 4, PSA 115.06, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)C[C@H]1O
InChIKey: WJNJWSOKKIBFCE-BWZBUEFSSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 250.26, ALogP -0.58, HBA 6, HBD 5, PSA 114.29, QED 0.49
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOCc1ccccc1
InChIKey: ZICWKULKLWQFSX-KCWPFWIISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.67, ALogP 3.87, HBA 5, HBD 5, PSA 132.55, QED 0.11
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WQULYWDOIINWGJ-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.58, ALogP 4.94, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cccc(Cl)c1Cl
InChIKey: SBPRAASUBVBZQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): Cn1c(O)nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ITOPMTGVJBWGKJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.47, ALogP 3.59, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: FYGULVAWGIBPEL-DHZHZOJOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of Alpha-1 adrenergic receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cn1c(O)nc2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc21
InChIKey: VLIKCDNWZRYWFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2B NMDA expressed in Xenopus oocytes
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.47, ALogP 3.59, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: XACRYJAWPVFHLE-UHFFFAOYSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=C(O)c1cc(Cc2cc(Br)c(O)c(C(=O)O)c2)cc(Br)c1O
InChIKey: RWTKKSFJJZHCIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 446.05, ALogP 3.61, HBA 4, HBD 4, PSA 115.06, QED 0.57
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-KVROEHFOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JJEXWPHPFZLTCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.45, ALogP 3.57, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: IHGFBAKIGVPJDC-DGCGVQPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: KRRIOBULVTVQLP-OWHMDLSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QQOAEOLGZFCDKU-BFCKNADUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1192.34
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)cc1
InChIKey: HLZIBEFSFJTJJG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.37, ALogP 5.24, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(CC(=O)O)cc43)c2cc1C
InChIKey: KRGDODMQPWYVPR-LSFURLLWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.5, ALogP 5.3, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): Cc1cc2ncn(C/C=C3\c4cc(C(=O)O)ccc4COc4ccccc43)c2cc1C
InChIKey: AHZSPDQUXJKOBT-UKWGHVSLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.47, ALogP 5.38, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCCN(CCC)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIKey: BGPASGZLQNQAAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spiperone
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Oc1nc2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: HKUQSTGIJZJZJV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 346.43, ALogP 3.84, HBA 4, HBD 1, PSA 49.5, QED 0.73
Compound (SMILES): Sc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: SRVHJDODNPSAAA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.51, ALogP 4.16, HBA 3, HBD 2, PSA 31.92, QED 0.54
Compound (SMILES): O=C1Cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: LYIUKQISXUHOKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 3.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: GQWGKLIYDKGPRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spiperone
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-JKIOLJMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CN(C)c1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: INMWFCCMIFVEPO-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.61, ALogP 4.09, HBA 6, HBD 2, PSA 107, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HSIJKUAIIWWPSW-RDYJSRSKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 2004.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: OILISECDVFBMHL-NURWRMOQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1931.24
Compound (SMILES): CCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: ZSNULXPDQVLDNK-UOPKXQBNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: QUDILHMWVMUYMR-BPYIEZMESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ccsc2c1
InChIKey: UVRKETLYFWGQPV-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccccc1
InChIKey: KUGOKSJJMZIXRT-FPOVZHCZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.54, ALogP 2.55, HBA 5, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KEDRBXUCOAMDMD-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2004.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YHHVDDWWOBXMTB-INFBVQAXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1899.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: NBIBTUCLGPDVIY-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1917.26
Compound (SMILES): Cc1cc2ncn(C/C=C3\c4ccccc4COc4cc(C(=O)O)ccc43)c2cc1C
InChIKey: CUZLOIVMOKZGRA-ZVBGSRNCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.47, ALogP 5.38, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4c(cc31)OCO4)c1ccccc1CO2
InChIKey: SAIZRFWPVMNUIF-CNHKJKLMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.43, ALogP 4.49, HBA 6, HBD 1, PSA 82.81, QED 0.52
Compound (SMILES): N=C(N)c1cccc(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)c1
InChIKey: DRGOEFPGRMUIEL-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 572.69, ALogP 2.17, HBA 7, HBD 3, PSA 149.55, QED 0.19
Compound (SMILES): CCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: JVSIKYVCSMXDOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spiperone
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C
InChIKey: WZXFXUCKNJCHJG-ZVBGSRNCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.47, ALogP 5.38, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3Cl)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: NAKJVILZJGYGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): Oc1nc2ccccc2c(O)c1-c1ccccc1
InChIKey: WNISVGSZMGXKHE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical membranes.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)CC2c1ccccc1
InChIKey: QFAQRVOFZAGAIX-BQYQJAHWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for the Binding affinity against Human cloned Dopamine receptor D1 by Radio ligand ([3H]SCH-23390) binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.47, ALogP 6.23, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(C)(=O)=O
InChIKey: YLJHBOUYIDJDQT-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.59, ALogP 0.91, HBA 6, HBD 5, PSA 157.46, QED 0.22
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-GLCCWIKHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1c(O)nc3ccccc31)c1ccccc1CO2
InChIKey: CRUUOXDOAAENSX-WOJGMQOQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.42, ALogP 4.46, HBA 5, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@H]3C[C@@H](O)[C@@H](CO)N3)c2n1
InChIKey: APZQXOCHHXJTPR-FSDSQADBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 265.27, ALogP -1, HBA 7, HBD 6, PSA 140.31, QED 0.41
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIKey: HMVKGJOHYRCQRV-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccsc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CTOFDVRSIPQOTI-ZFLJDCGNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1905.27
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)O)C(C)C
InChIKey: VERGKLFADWMPPI-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MNCULJIHDZWGTF-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1917.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)Cc1ccc(O)cc1
InChIKey: VPKFYUJSVUQOFN-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-NCMRHJMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1A/GluN2B receptor (unknown origin) expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: DSLWSMXWNQDICW-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 540.67, ALogP 4.87, HBA 6, HBD 2, PSA 107, QED 0.42
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QFTVLWSOZNQXAE-SVPGJFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC1CCN(C(=N)N)CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)(C)C)C(=O)O
InChIKey: HBYRNVJVRQMQMD-PQPWOVEDSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1471.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCN(C(=N)N)CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)(C)C)C(=O)O
InChIKey: GWUYCVJZLVVREL-GBQXIVJSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1457.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: VAGIECZDTWVQJG-ALPLVWNESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1443.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCN(C(=N)N)CC1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: RGARGGDLZYEIKK-QGBXBVNDSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1511.75
Compound (SMILES): COCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: KBMRFWMMFAQRGW-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.52, ALogP 1.52, HBA 5, HBD 5, PSA 132.55, QED 0.2
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: HVIHYFPILKEGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): C(#Cc1ccc2[nH]nnc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: AEWQMIPGNFXAOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.44, ALogP 3.26, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BNDIBKWJLYSUCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1OC
InChIKey: AQHXDXCTRAORGC-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 442.47, ALogP 4.78, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): Oc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: CBQHDIDBKFOQCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.15, ALogP 4.33, HBA 4, HBD 3, PSA 73.58, QED 0.62
Compound (SMILES): Oc1cc2c(cc1Br)CCN(C/C=C/c1ccccc1)CC2c1ccccc1
InChIKey: MGKVCPAAEMUDQN-JXMROGBWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.38, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=C/CN2CCc3cc(Br)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: QYRKSUHOUAAAQR-VOTSOKGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.45, ALogP 5.92, HBA 3, HBD 1, PSA 26.71, QED 0.49
Compound (SMILES): CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIKey: DKYCTMCMDDFTPP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1762.14
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(O)ccc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: OISXGAIRGJIAOA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1279.31
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: IHGFBAKIGVPJDC-APBNVXTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: JTHIYPHEWHYVLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.47, ALogP 4.26, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): C(#Cc1ccc2cc[nH]c2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: BMYDNQTXJRAKSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.49, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[S+](C)[O-]
InChIKey: YYNSCEZITFRMIS-IUMDZOMRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 1.25, HBA 5, HBD 5, PSA 146.38, QED 0.18
Compound (SMILES): CSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: YLHISSHXLNYLSN-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.59, ALogP 2.23, HBA 5, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(Cl)ccc31)c1ccccc1CO2
InChIKey: LDTIDRICEJQBQB-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.86, ALogP 5.41, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NDQIPMDOGHILHE-UXUJTPOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1931.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: HLCAOWYKHUMMEE-MRHBQENESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 4224.71
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GQKBYZPVKVXMJL-DHYGOEDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (Escherichia coli)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 648.8, ALogP 3.76, HBA 6, HBD 6, PSA 139.12, QED 0.13
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN(C)C
InChIKey: PBARLDDNWMKXCA-GCJKJVERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.62, ALogP 2.21, HBA 5, HBD 5, PSA 126.56, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: ZIHLNOJDHHVVRG-AWQFTUOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.47, ALogP 4.78, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): COc1cc(OC)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIKey: GFAHIUPLBQEUNG-AWQFTUOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.47, ALogP 4.78, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): CN(C)CCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: JMLZYVMMUDKHMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.94, ALogP 4.38, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)NC4CCCCC4)CC3)cc12
InChIKey: IXJQWYCBIZZUNH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.6, ALogP 4.94, HBA 2, HBD 2, PSA 51.37, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: RASGAWVMUIIYGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.76, ALogP 6.18, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): O=c1ncn2nc(Sc3cccc(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: PDLOZSUJEHDJCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.74, ALogP 5.87, HBA 5, HBD 0, PSA 47.26, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(F)cc31)c1ccccc1CO2
InChIKey: MKRVEERIDPMFPQ-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 400.41, ALogP 4.9, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(F)ccc31)c1ccccc1CO2
InChIKey: FCEHDKSQEYKZGY-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.41, ALogP 4.9, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(F)(F)F)cc31)c1ccccc1CO2
InChIKey: WADOJAPOSHLGRI-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.42, ALogP 5.78, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): CSCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MYYKGGHSHAEJSU-UZLBHIALSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.62, ALogP 2.62, HBA 5, HBD 5, PSA 123.32, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@H](C=O)CC(=O)O)c1=O
InChIKey: CHNJAYWTWSGDIU-OFVILXPXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The binding affinity against IL-1 beta converting enzyme
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 562.58, ALogP 0.99, HBA 8, HBD 5, PSA 183.9, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4ccccc4cc31)c1ccccc1CO2
InChIKey: NUQOOLACTABIMT-FOKLQQMPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.48, ALogP 5.91, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCc1ccccc1
InChIKey: UPGWNMMNYKRQQH-SDNWHVSQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of Alpha-1 adrenergic receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)Nc4ccccc4)CC3)cc12
InChIKey: TZKXEOWIBWUSOC-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 414.55, ALogP 5.13, HBA 2, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: HLVNEWORWPHIMZ-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 428.58, ALogP 5.43, HBA 2, HBD 2, PSA 51.37, QED 0.58
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: QFTVLWSOZNQXAE-GSZILNDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: WCLWBZMXDKHZAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CC(C)=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: GVBJJKSOKACDSI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against cAMP production in hGR-CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.47, ALogP 6.05, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: HMAMWDQIZIGXCH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first diastereomer (D1) against human glucagon receptor was determined
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.46, ALogP 5.46, HBA 3, HBD 2, PSA 53.35, QED 0.76