lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: ADGCARVTPQCUGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.42, ALogP 5.85, HBA 4, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: CKSMNIPCJNWJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.43, ALogP 5.76, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2)c1
InChIKey: PEKKXPQQEMTGJG-GNYUZVITSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.54, ALogP 4.97, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIKey: OPSCHTQVFRPQFQ-PYYZMMIDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.4, ALogP 3.91, HBA 4, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): O=C(O)C(CCS(=O)(=O)Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: WLJUNQUGIMIQDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.47, ALogP 3.85, HBA 5, HBD 2, PSA 117.61, QED 0.39
Compound (SMILES): O=C(O)C(CCSCc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: JUPHQCOZPHPYPF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.47, ALogP 5.17, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: NXAGLLLVGMCGGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.35, ALogP 4.69, HBA 5, HBD 1, PSA 71.26, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: UTIFBMOIOKNYIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.36, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: FOYMTZMTURRROB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.37, ALogP 4.42, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YPFMIDPFYUISLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-FDMLFMOBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1388.59
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: YGIHMRSIPWHSFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor receptor (hCRF2)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.57
Compound (SMILES): CCN(c1nc(C)nc(N2CCOCC2)n1)c1c(Br)cc(OC)cc1OC.CS(=O)(=O)O
InChIKey: MNVSRSDTBMVGER-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.33, ALogP 2.95, HBA 8, HBD 0, PSA 72.84, QED 0.68
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HKGPUBHAVBDTQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.44, ALogP 2.64, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SCPDBFOEQCPCKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 421.37, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UINIZMWHKSTUGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.42
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: FRVJJTAZZDAYNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.36, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): Cc1ccc(N(C)C)nc1CNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: JPRGQSFVWFYUDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: NLOCMEFFQDIVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 436.93, ALogP 4.35, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cc(O)ccc3c2=O)CC1
InChIKey: KUQJDAMRVKQSPB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 411.43, ALogP 2.13, HBA 6, HBD 2, PSA 95.4, QED 0.63
Compound (SMILES): CCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: CUMNPPRDFFGUEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.89, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCCO.[Na+]
InChIKey: YHPVKACSMDKIRQ-BYKCRIEMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.42, ALogP -0.93, HBA 7, HBD 3, PSA 153.97, QED 0.39
Compound (SMILES): Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: SRHAQZGWTHNYNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.26, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): FCCCN1CCC(COc2ccc(Br)cc2)CC1
InChIKey: AHAGIIZNUZGGLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.24, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: AJWHFWHDAUENOT-CRRLPVGBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.66, ALogP 4.74, HBA 4, HBD 2, PSA 107.56, QED 0.28
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: IXPROWGEHNVJOY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293 cell membrane after 120 mins by gamma scintillation counting analysis
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 378.56, ALogP 5.9, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AJRNYCDWNITGHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.81, ALogP 3.35, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: RJKIATOONRELLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.35, ALogP 5.38, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: KSZMCVDTZBUUIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.36, ALogP 5.29, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCc1ccccc1.[Na+]
InChIKey: COJUXTQJFXQCBE-FMPHEVRZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.49, ALogP 1.27, HBA 6, HBD 2, PSA 133.74, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)N(C)C)[C@H]2C3)c1
InChIKey: DUMSRSLPMAIPHR-NIYJGHKDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.67, ALogP 4.48, HBA 4, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: REKIMMLUXVOHRM-NIYJGHKDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OCCCc2ccccc2)c1
InChIKey: OJRKQKMPNJUKML-HWIYEDSRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-ZRURSIFKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate measured after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) expressed in CHO cells assessed as increase in ERK1/2 phosphorylation incubated for 15 mins by AlphaLISA assay
Measurement: EC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl
InChIKey: ZVOKHVDANBFMRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.94, ALogP 3.84, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1CCN(C(=O)/C=C/C2=C(C(=O)[O-])N3C(=O)/C(=C/c4ccccn4)[C@H]3S(=O)(=O)C2)CC1.[Na+]
InChIKey: PFAIRILKKVBGEV-VGMOSFOJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.5, ALogP -0.27, HBA 7, HBD 1, PSA 128.19, QED 0.48
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)Nc1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIKey: FJUDPWWCMLGIBP-AZCWBIPCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.41, ALogP 2.29, HBA 6, HBD 2, PSA 133.74, QED 0.2
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NO.[Na+]
InChIKey: KCQWZWSGILMGEQ-HTYZYYQBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.36, ALogP -0.54, HBA 7, HBD 3, PSA 153.97, QED 0.27
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1
InChIKey: IARSIFGESCFKQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.32, ALogP 4.43, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: IJGPRDDBPJQNHV-ZTYVOHGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 981.21, ALogP 0.87, HBA 13, HBD 11, PSA 321.47, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WGWQXWVBUHKAKM-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 954.19, ALogP -0.71, HBA 13, HBD 11, PSA 335.71, QED 0.04
Compound (SMILES): N=C(N)NCCNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: GUSQPBQYGRALIK-BYKCRIEMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.47, ALogP -1.44, HBA 7, HBD 5, PSA 195.64, QED 0.11
Compound (SMILES): O=C([O-])C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: OTYLYSJIJGZKRW-OKMRIWBYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.31, ALogP -0.51, HBA 6, HBD 2, PSA 141.94, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: LNIQZQYUYOSMFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.38, ALogP 4.24, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-ZJJOJAIXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NC1CC1.[Na+]
InChIKey: HVNHVHHJXLMYLF-NUBANMRRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.43, ALogP 0.24, HBA 6, HBD 2, PSA 133.74, QED 0.52
Compound (SMILES): O=C([O-])C1=CCS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: NGRVFERAGLXYDN-GQZMBBDUSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 306.3, ALogP 0.03, HBA 5, HBD 1, PSA 104.64, QED 0.61
Compound (SMILES): O=C([O-])C1=C(F)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: GYHIWCWQBZQLKP-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.29, ALogP 0.33, HBA 5, HBD 1, PSA 104.64, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FIIDZOKJHSIFSD-MRNVWEPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]DSLET (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 934.1, ALogP 0, HBA 13, HBD 11, PSA 332.75, QED 0.05
Compound (SMILES): CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: QFYKZXUQNCFNTI-CTDZEZJMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.39, ALogP -0.6, HBA 7, HBD 1, PSA 138.78, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC
InChIKey: NMHKTASGTFXJPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 592.78, ALogP 6.54, HBA 8, HBD 1, PSA 110.03, QED 0.07
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-MFACQUFMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): O=C([O-])C1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: BCBUPDMNJDGRPK-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 446.46, ALogP 0.83, HBA 7, HBD 1, PSA 138.78, QED 0.54
Compound (SMILES): O=C([O-])C1=C(c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: WJFPHVMEJYGIPB-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.4, ALogP 1.56, HBA 5, HBD 1, PSA 104.64, QED 0.64
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: KRLHLVWNOUDUET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.37, ALogP 3.33, HBA 6, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): N#CC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QFNJIQKZFHYCNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.38, ALogP 4.11, HBA 6, HBD 1, PSA 86.84, QED 0.59
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: WMFBGXXJQTWHFB-CZAZUPBQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 625.73, ALogP 1.98, HBA 7, HBD 4, PSA 149.84, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SAPCBHPQLCZCDV-CHPWDEGWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1497.82
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1cc[nH]n1
InChIKey: JXXZENBEDPJPGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 459.93, ALogP 4.31, HBA 4, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: SZGFQXFUGCPTJD-JNRWAQIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]DSLET (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 875.08, ALogP -0.44, HBA 12, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-XNSJETLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]dopamine from human NET expressed in COS7 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: FUFHRWPFPLHLRL-OTMGAWPESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Activity of peptidic agonists on h-CRF2-alpha receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 4616.42
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1c(Br)cc(OC)cc1OC
InChIKey: OQFBRKSYUGLJSA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.26, ALogP 4.03, HBA 5, HBD 0, PSA 47.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: RIGJMEXZMQNBKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.36, ALogP 4.31, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: ONVWLRZNLPURPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NYFVZSBKYHXQCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.41, ALogP 5.25, HBA 5, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NTCYZWZXRNJMAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.42, ALogP 5.15, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1
InChIKey: FUDBRAFSKPGJJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 359.89, ALogP 4.68, HBA 6, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 325.44, ALogP 4.03, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: MPFWDYYEEJVUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 445.9, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: AYTWCJSQTGWMEQ-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]DSLET (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 781.91, ALogP -1.87, HBA 10, HBD 10, PSA 307.03, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AZBYBIVLEPNUQU-YXAWXADKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 612.68, ALogP -0.92, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: AAVSVNSRXLRHJZ-DSYPUSFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.55, ALogP -1.06, HBA 7, HBD 7, PSA 213.94, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane preparation of rat brain
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C([O-])C1=C(Br)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: CPXORLXNFURZSC-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.2, ALogP 0.75, HBA 5, HBD 1, PSA 104.64, QED 0.6
Compound (SMILES): O=C([O-])C1=C(Cl)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: DQLCXHYZZDIYEJ-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.74, ALogP 0.6, HBA 5, HBD 1, PSA 104.64, QED 0.62
Compound (SMILES): NCCCNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: QMISTUPQEYWZAG-FUEDVBHTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.46, ALogP -0.58, HBA 7, HBD 3, PSA 159.76, QED 0.29
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCC(F)(F)F.[Na+]
InChIKey: TZLWNEGUORLEHG-YWAYCHMISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.39, ALogP 0.64, HBA 6, HBD 2, PSA 133.74, QED 0.49
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIKey: WGPQOBMGPFXDSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.43, ALogP 3.3, HBA 7, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c([N+](=O)[O-])c3)n2)s1
InChIKey: MYHBMTAGTIOCHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.44, ALogP 3.93, HBA 8, HBD 1, PSA 97.08, QED 0.54
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: CCUGUSMEABKPDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.9, ALogP 4.87, HBA 4, HBD 1, PSA 58.37, QED 0.59
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2c(OC)cc(OC)cc2OC)c1
InChIKey: RTZNJQIYYHPNCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.64, ALogP 5.67, HBA 7, HBD 2, PSA 95.87, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(COCc2ccccc2)CC(=O)NO)cc1
InChIKey: LBHXVNIHKACCKG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 379.43, ALogP 1.95, HBA 6, HBD 2, PSA 101.93, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: IKGYVUZSXPRLMO-ZWKOTPCHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity was evaluated on serine protease TPA.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 412.36, ALogP 3.51, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC2CCCCC2)CC(=O)NO)cc1
InChIKey: YFKWYMMUDUFOOX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)C(C)c2ccccc2)cc1
InChIKey: MTRUAHVPTPWCQA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.44, ALogP 2.54, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JNJHUFNAFHUGBJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.42, ALogP 1.89, HBA 7, HBD 2, PSA 119, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)CC(C)(C)C)cc1
InChIKey: ZLXAYIGZHIXCJX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.5, ALogP 3.2, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: BMHVHOJXEQTIEA-SIKLNZKXSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity was evaluated on serine protease Chymotrypsinogen
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 479.02, ALogP 2.37, HBA 5, HBD 3, PSA 113.76, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1
InChIKey: JXKHWYPWBNGVBP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.46, ALogP 2.76, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): Cc1nn(C)c(NC(=O)CNCCCN2CCCCC2C)c1C(=O)c1ccccc1F
InChIKey: QUTKAZRSRKFOMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards rat brain adenosine A1 receptor using [3H]- CHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 2.89, HBA 6, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UQBYHHQPCFRQSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.39, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: OTAKXFOXYSLTCG-KNSFHFJMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Selectivity tested against Beta-secretase 2 (BACE) in human
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 722.01, ALogP 4.15, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CCCCC(CC)C(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RZEIFKHIQYQVQH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 357.47, ALogP 2.95, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OUYWTARRIITHBX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.77, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: JEFBYIWPDIJORK-URLMMPGGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was measured for the inhibition of neutral endopeptidase 24.11(NEP).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 646.64, ALogP 5.02, HBA 6, HBD 5, PSA 191.73, QED 0.08
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1cc(/C=C/c2ccncc2)cc(OC)c1
InChIKey: HXJQPOSPRKZPGS-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1
InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44432
Assay: Inhibition of Haemophilus influenzae ATCC 51907 FabI assessed as by measuring NADH consumption rate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.4, ALogP 2.83, HBA 4, HBD 1, PSA 64.15, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HBDOUVSVVYQJQQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 3.5, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: LCJFXGJVEJVLLZ-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.58, ALogP 3.79, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: PEUVGLHBVHFKPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity constant measured against M1 muscarinic receptor in rat cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WVGPGNPCZPYCLK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.3, ALogP -1.5, HBA 9, HBD 3, PSA 116.76, QED 0.63
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CQVJTTOZTTVVBK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.6, ALogP 3.52, HBA 8, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: SRLMLQNXERJQPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in mouse A9L cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 462.64, ALogP 5.14, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
InChIKey: FFCLQMGMGYVLJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 3.15, HBA 4, HBD 1, PSA 55.12, QED 0.8