lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(=O)C2N[C@@H](CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)CNC2N1
InChIKey: XDPGBCHACBJAPO-UYSYKMHKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.46, ALogP -2.6, HBA 9, HBD 7, PSA 215.55, QED 0.17
Compound (SMILES): COCCOCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC(=O)O)cc5OCOCCOC)cc4OCC(=O)O)cc3OCOCCOC)cc2OCC(=O)O)c(OC)cc1C
InChIKey: KVVHFOADBLGNMS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1257.34
Compound (SMILES): Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: TUNZTQDOLCBBJQ-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 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.44, ALogP 3.11, HBA 7, HBD 7, PSA 192.82, QED 0.26
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: DDQBFKNOKOZBQK-NUEBVZBTSA-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 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IIBYNOLFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-unlike-ifenprodil from recombinant human GluN2B expressed in L-M(TK-) cell membranes by competitive receptor binding assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O
InChIKey: DQGWKMORNPUATF-UTYWTXRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.01, ALogP 2.22, HBA 5, HBD 4, PSA 118.97, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
InChIKey: MRVHLQRNOZXZBG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.6, ALogP 6.17, HBA 2, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1)NO
InChIKey: RMLTYADWPTYXJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity against human Histone deacetylase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.54, ALogP 4.43, HBA 6, HBD 4, PSA 133.31, QED 0.11
Compound (SMILES): Cc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIKey: YOKCQHSMBLXTJF-KEBDBYFISA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.45, ALogP 5.07, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1
InChIKey: PTJYVZPVYGFSNE-AMGIVPHBSA-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 564.68, ALogP 3.93, HBA 6, HBD 5, PSA 149.62, QED 0.08
Compound (SMILES): COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
InChIKey: DHGIUNURIAYCCZ-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 375.47, ALogP 3.58, HBA 4, HBD 2, PSA 61.38, QED 0.68
Compound (SMILES): Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: PLBNGKSYVOQQDX-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 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 466.44, ALogP 4, HBA 6, HBD 6, PSA 172.59, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)c1)NO
InChIKey: SQGNVWSNUGLNRK-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity against human Histone deacetylase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.45, ALogP 3.57, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=C(CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: UEGKDJGASMFKBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity against human Histone deacetylase 1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.52, ALogP 3.92, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: HNWYPMQIUVCRED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: YYJWQABXDCUJEF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O
InChIKey: QCUVBKBFHLESBR-UDSSINMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.04, ALogP 2.23, HBA 6, HBD 4, PSA 128.2, QED 0.39
Compound (SMILES): CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
InChIKey: KJMKQBIUVDCIRX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.52, ALogP 3.92, HBA 5, HBD 2, PSA 102.47, QED 0.31
Compound (SMILES): Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: KWVACGKSVFDODQ-XCDZTUSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.13, ALogP 3.99, HBA 5, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): COc1ccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIKey: XLPSWGBAPKTYBI-KEBDBYFISA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.45, ALogP 4.77, HBA 5, HBD 1, PSA 73.58, QED 0.52
Compound (SMILES): COc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: VSJAGOOWKGSIRC-KEBDBYFISA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.45, ALogP 4.77, HBA 5, HBD 1, PSA 73.58, QED 0.52
Compound (SMILES): Cc1cccc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c12
InChIKey: LYQKLVCXOBNAGN-RGVLZGJSSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.45, ALogP 5.07, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cc2ncn(CCC3c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C
InChIKey: UBYQQXKRCPNDME-UHFFFAOYSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.49, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc2nc(N)nc(N)c2c1
InChIKey: VPSFLLCJENAQMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N
InChIKey: XLPIYCJFWBDITA-MQGJPIDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.03, ALogP 2.09, HBA 5, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1
InChIKey: HLNJTVVDWHCOFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 495.38, ALogP 4.68, HBA 6, HBD 2, PSA 111.7, QED 0.25
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MOSWXYTWKAJKPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 662.7, ALogP 2.78, HBA 8, HBD 6, PSA 211.67, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: CZHXFEWAZCRHGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 650.64, ALogP 3.33, HBA 9, HBD 5, PSA 225.71, QED 0.07
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: DSRLMHVYLXRMRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 647.68, ALogP 3.51, HBA 8, HBD 4, PSA 188.64, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: VDSMOOPRIAITAZ-KEBDBYFISA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.45, ALogP 5.07, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cccc2c1ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: NWUOFRGIKCBVLX-RGVLZGJSSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.45, ALogP 5.07, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): O[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2ccccc12
InChIKey: HMJGAZFZEHOLTD-IGKIAQTJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 495.54, ALogP 6.4, HBA 4, HBD 2, PSA 50.72, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: TWASNCSXXCVMQQ-DEGSFCBCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 680.76, ALogP 1.52, HBA 6, HBD 7, PSA 198.59, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: WTOAIPMNTLSABX-FKBYEOEOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.57, ALogP -0.2, HBA 5, HBD 6, PSA 175.28, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3oc(-c4ccc(C(=N)N)cc4)nc3c2)C(=O)O)cc1
InChIKey: YUQXUXRQTHCXHR-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.56, ALogP 2.25, HBA 7, HBD 5, PSA 188.47, QED 0.16
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)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)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: GTBKZNUYHWSCDC-JEYXRXBTSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1893.09
Compound (SMILES): O[C@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12
InChIKey: WAUYXPFUCWJECI-BWKNWUBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.52, ALogP 5.73, HBA 4, HBD 3, PSA 66.51, QED 0.24
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(C)cc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: RUFHIYFWTABXOU-IVIIFCHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(C)c(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: IBYHGVBHLUESJQ-IVIIFCHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(Cc1ccccc1)Cc1ccccc1
InChIKey: KGMDCGHUEUZKFM-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.46, ALogP 4.32, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)CC(C)C
InChIKey: GOQWVOOIFHZNJQ-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.45, ALogP 4.13, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: SHEWVLWCTJBHBX-UZLBHIALSA-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 462.62, ALogP 2.62, HBA 5, HBD 5, PSA 123.32, QED 0.18
Compound (SMILES): Cc1nc2c(O)[nH]cnc-2c1[C@@H]1N[C@H](CO)[C@H](O)C1O
InChIKey: ITTNZSXWLCIQSE-QISFDGGSSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 280.28, ALogP -1.35, HBA 7, HBD 6, PSA 134.52, QED 0.4
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](Cc1c[nH]c2ccccc12)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: ZMVGTDSCKLLFQY-STCDOYBBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2003.35
Compound (SMILES): Oc1ncnc2c([C@@H]3N[C@H](CF)[C@H](O)C3O)c[nH]c12
InChIKey: LMKHFYMUIAURNQ-SSJAMWAFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 268.25, ALogP -0.63, HBA 6, HBD 5, PSA 114.29, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H]2CNC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3=CC=CCC3)C(=O)N2)cc1
InChIKey: WPKVMSBZXIKZQA-CPESWEKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 597.72, ALogP 2.99, HBA 5, HBD 5, PSA 141.42, QED 0.28
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: VHQDLHBRAXSVRG-ODRDEDCPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 707.83, ALogP 0.99, HBA 7, HBD 6, PSA 173.76, QED 0.15
Compound (SMILES): O=C(Cn1cnnn1)N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)NC1=O
InChIKey: XDBWTWZUGZCVER-KRCBVYEFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 676.74, ALogP 0.3, HBA 9, HBD 6, PSA 204.89, QED 0.13
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNCC(O)COc1cccc2[nH]ccc12
InChIKey: XEIJXVBJVUYOEK-MPXHWGBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.57, ALogP 3.32, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CCCc1c(OCCCCCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: OQEIIMAVZDNEPC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.51, ALogP 5.42, HBA 5, HBD 4, PSA 107.22, QED 0.26
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)c1ccc(C)c(O)c1C)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: ACDGIJFDLYOONA-IVIIFCHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: NCENVHOUTHAELQ-MGDCHWCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 580.13, ALogP 3.99, HBA 5, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-UNHORJANSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in binding of [125I]C5a to human polymorphonuclear cells (PMNs)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
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](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(=O)O)[C@@H](C)O)C(C)C
InChIKey: IXMRLEGHWROJAA-HDTKZREISA-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 4241.7
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WAJWKUKPSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZEAPGLAZVMAAGJ-VUOHQMJNSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: XPPRDCVATUTJON-CJESRSHOSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Oc1nc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: YPIIDKJUZJKZGT-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 359.47, ALogP 3.96, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSCCN(C)C
InChIKey: NUHAFINENPHFDX-GCJKJVERSA-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 505.69, ALogP 2.16, HBA 6, HBD 5, PSA 126.56, QED 0.14
Compound (SMILES): C[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)C(O)[C@H]1O
InChIKey: CFVVSIWCKPPLIN-IPUOHLHVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 250.26, ALogP -0.58, HBA 6, HBD 5, PSA 114.29, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(N)(=O)=O
InChIKey: UXPOXCAYMUZROQ-KDOFPFPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.58, ALogP 0.16, HBA 6, HBD 6, PSA 183.48, QED 0.19
Compound (SMILES): O[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12
InChIKey: WAUYXPFUCWJECI-OFVILXPXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.52, ALogP 5.73, HBA 4, HBD 3, PSA 66.51, QED 0.24
Compound (SMILES): CCCc1c(OCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: RLFUICCHOVBIMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.35, ALogP 3.08, HBA 5, HBD 4, PSA 107.22, QED 0.58
Compound (SMILES): O=C(O)c1ccc(OCCCCCCc2cccc(O)c2O)cc1O
InChIKey: QNASFKIAFINXJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.38, ALogP 3.68, HBA 5, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)c1c(C)ccc(O)c1C)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: ZAOQMBKCPCQPAU-UEOMBKFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): OC(CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1ccccc1C1CCCC1
InChIKey: WISVQGDWWARZOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.6, ALogP 6.9, HBA 4, HBD 2, PSA 50.72, QED 0.26
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1
InChIKey: IKLXDEWOQLCYRB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.52, ALogP 3.38, HBA 7, HBD 3, PSA 131.93, QED 0.26
Compound (SMILES): CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGKAPJYBJLXXMX-VBSNWNEZSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Oc1nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: XSDFIKYRYXOSHQ-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 360.46, ALogP 4.23, HBA 4, HBD 1, PSA 49.5, QED 0.71
Compound (SMILES): Cc1cc(C)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1
InChIKey: MJCWVDJGJYXBHD-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.47, ALogP 5.38, HBA 4, HBD 1, PSA 64.35, QED 0.49
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)N1Cc2ccccc2CC1C(=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: UFSMQYWCIRNYRR-RDTSJQGISA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1927.25
Compound (SMILES): O=C1Nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2C1=O
InChIKey: AXUWVXZRYBGRBW-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 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 372.47, ALogP 3.52, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(Cl)c(Cl)cc31)c1ccccc1CO2
InChIKey: KKCWDWJUFPHLMS-REZTVBANSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.31, ALogP 6.07, HBA 4, HBD 1, PSA 64.35, QED 0.41
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](Cc1c[nH]c2ccccc12)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: MOJPWMWZIJDHNN-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from 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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[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: COZDBHVKYZXAOU-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): 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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CHCSULASBLFVIO-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1917.26
Compound (SMILES): S=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1
InChIKey: RMTZVWHPEFNWIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.27, ALogP 3.1, HBA 4, HBD 2, PSA 55.41, QED 0.8
Compound (SMILES): CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIRAXIKYUCVHAU-VCMPKCBFSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZMAYVLNGIHEQKO-RMZCCROUSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C1C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: GJYOJSWAESZIKG-PUHABZHSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 664.55, ALogP 2.93, HBA 5, HBD 6, PSA 169.49, QED 0.18
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: MKLAZCHGZXXXDU-CDNNERCOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 514.07, ALogP 3.13, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Nc1cc(F)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: AGCOATSSMCKBMC-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.3, ALogP 4.94, HBA 6, HBD 1, PSA 73.28, QED 0.46
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3O)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: WYGPCAVWWUKTAF-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.29, ALogP 4.92, HBA 6, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(C)c1
InChIKey: DNJHLGWWUWJPCC-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.34, ALogP 5.83, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): Cc1ccc2c(ncn2C/C=C2\c3ccccc3COc3ccc(C(=O)O)cc32)c1C
InChIKey: CFPIKWQPTHKZNA-SRZZPIQSSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
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/Cn1cnc3ccc(Cl)cc31)c1ccccc1CO2
InChIKey: JXZPEVIFHGPYHB-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.86, ALogP 5.41, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): Oc1c2cnc3c(c2nn1-c1ccc(OC2CC2)cc1)CCCC3
InChIKey: ZAYUCIMDULREJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro displacement of [3H]Ro-151788 from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.38, ALogP 3.55, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: DDNUPTARUMYNAL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: QABCVDFLEMLVBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-NSHDSACASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1
InChIKey: OCBDDKFBRUAHEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 455.58, ALogP 4.41, HBA 6, HBD 1, PSA 87.85, QED 0.46
Compound (SMILES): Cc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: IGFDIXWTCKSYGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 466.39, ALogP 5.15, HBA 5, HBD 1, PSA 78.62, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-OXWDOHASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in binding of [125I]C5a to human polymorphonuclear cells (PMNs)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OHIUSFUYXMQZOR-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in binding of [125I]C5a to human polymorphonuclear cells (PMNs)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 910.13, ALogP 1.71, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: ILABISIOLQXNHJ-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): O=C(NC(Cc1ccccc1)C(=O)NC1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-NGICGMGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C(O)C(CC1CCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)C1
InChIKey: UUQGJUFZXHHWRQ-ZMTVJDMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 543.78, ALogP 6.27, HBA 5, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): O=C(O)C(CC1CC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)C1
InChIKey: BYTINRYNDVFJIV-VSPYUBNUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 529.75, ALogP 5.88, HBA 5, HBD 1, PSA 56.67, QED 0.36
Compound (SMILES): NC1=NC(=O)C2N=C(CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C=CC2N1
InChIKey: KAXDQOJZTKSVPX-ISXOHVOVSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.44, ALogP -1.11, HBA 8, HBD 5, PSA 203.85, QED 0.26
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)O
InChIKey: RQKAGCVOURMUPN-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 474.56, ALogP 2.12, HBA 5, HBD 6, PSA 160.62, QED 0.14
Compound (SMILES): COC(=O)[C@H](CC(C)(C)C)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
InChIKey: LXZPFXPCUOYUIX-KZNLTNKVSA-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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1471.72
Compound (SMILES): CC(C)(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](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(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: NJVDNRQYQPJWIL-JQAJUVCKSA-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 = 11.87 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1483.73
Compound (SMILES): CC(C)(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](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(=O)N[C@@H](CC1CCCC1)C(=O)O
InChIKey: XBXXKFPNZNGCSP-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 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1469.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: HYMUMQCDNRZVGH-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.62, ALogP 4.59, HBA 3, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
InChIKey: TUCQRMDCRDMAEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.44, ALogP 3.31, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CCCc1c(OCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: APWNLLKWQUOJIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 346.38, ALogP 3.47, HBA 5, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: SWBRCPNIROZRHF-OXWDOHASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in binding of [125I]C5a to human polymorphonuclear cells (PMNs)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 899.15, ALogP 1.11, HBA 9, HBD 10, PSA 298.04, QED 0.03