lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](COS(=O)(=O)O)C(=O)O
InChIKey: LFZGUGJDVUUGLK-REOHCLBHSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 185.16, ALogP -1.78, HBA 5, HBD 3, PSA 126.92, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: BRZYOTMFHLERHD-BBWFWOEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor Xa
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.96, ALogP 0.32, HBA 4, HBD 4, PSA 139.83, QED 0.19
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OCc4ccccc4)cc23)c1
InChIKey: NIGCNIFGPYTDPJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 569.64, ALogP 6.86, HBA 8, HBD 1, PSA 88.38, QED 0.2
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIKey: WVFBRUMPXXQZGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.54, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: RBFITAWVAXQBNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.58, ALogP 4.68, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-BOPFTXTBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CCO
InChIKey: RQOIOGONYBLGPL-ZWKOTPCHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol-12,13-dibutyrate(PDBU) binding to purified PK-C alpha
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccccc3)c3cc(OC)c(OC)cc23)c1
InChIKey: OGGZHZAVIHOULX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 449.53, ALogP 5.56, HBA 6, HBD 1, PSA 69.92, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1
InChIKey: BPXKJICUIINLGX-LLQHYSMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 669.78, ALogP 1.59, HBA 9, HBD 6, PSA 226.9, QED 0.09
Compound (SMILES): [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1
InChIKey: USGGZYYLFZHMLW-LLQHYSMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 638.77, ALogP 2.08, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: KFWRSPWHXHWFJD-JYIVOWJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 639.76, ALogP 1.58, HBA 8, HBD 6, PSA 217.67, QED 0.1
Compound (SMILES): Nc1ccccc1S(=O)(=O)CC(N)C(=O)O
InChIKey: JJUXYMMPJKOKBD-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Compound was tested for the binding affinity against kynureninase in rat liver
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 244.27, ALogP -0.55, HBA 5, HBD 3, PSA 123.48, QED 0.61
Compound (SMILES): NCCCCCNC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BOPFKNIUSGFFMZ-QBLDGPCBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 677.89, ALogP 6.93, HBA 7, HBD 3, PSA 99.99, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: OGKLLMOSPWTKLM-MHIGEHEBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 668.84, ALogP 6.08, HBA 8, HBD 3, PSA 125.87, QED 0.09
Compound (SMILES): CN1CC2C(=O)C(C1)C(c1ccccn1)N(C)C2c1ccccn1
InChIKey: PPWRNXJJIWDLMG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]CI-DPDPE as radioligand in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 1.95, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccsc2)cc1.[Na+]
InChIKey: AFFRZYFIDVVAGQ-OYXUYBEVSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.44, ALogP 4.11, HBA 3, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChIKey: XPUJKHFCHQYTEQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.54, ALogP 5.29, HBA 8, HBD 1, PSA 88.38, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(C#N)cc2)cc1.[Na+]
InChIKey: MGURFUBGKCTDLK-XHFAFUTOSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.92, HBA 3, HBD 2, PSA 87.11, QED 0.84
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)c1
InChIKey: XBXUZKKIOMHQDF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.49, ALogP 5.01, HBA 8, HBD 1, PSA 88.38, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-KQZFZZGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: DYHGVCADLVCJGZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 583.62, ALogP 6.58, HBA 9, HBD 1, PSA 97.61, QED 0.21
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C(O)Cc1cccnc1C(=O)O
InChIKey: HQPMJFFEXJELOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 181.15, ALogP 0.41, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: VICPLCSUKGDIKP-PSRPIYIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 704.83, ALogP -0.63, HBA 7, HBD 9, PSA 268.78, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCCc2ccccc21
InChIKey: HXWPCHWOKIESFJ-DTQAZKPQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.32, ALogP 4.29, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): Cn1cncc1CN(Cc1ccnc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UOFUHTKNEZKVSV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.54, ALogP 5.59, HBA 6, HBD 0, PSA 81.53, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
InChIKey: JSPAUBUYPPZXSG-BBTUJRGHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor Xa
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436, ALogP 0.61, HBA 5, HBD 5, PSA 123.5, QED 0.17
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncn2C)ccc1C#N
InChIKey: DHZKPYBJOKIQKB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccc(C#N)cc2)Cc2cncn2C)ccc1C#N
InChIKey: LHWICKVSXZYOBN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): COc1cc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc(OC)c1OC
InChIKey: FDDMPZZHBROSPE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.55, ALogP 5.02, HBA 10, HBD 1, PSA 106.84, QED 0.33
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: NQDCDWVUSPOECA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat Dopamine receptor D2 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
InChIKey: MJPRZTFMWHJGMK-FFILHAAMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against trypsin.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 547.73, ALogP 2.79, HBA 7, HBD 5, PSA 150.22, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
InChIKey: WQDOEYAJPUSQCH-RXYILKCJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against trypsin.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 548.72, ALogP 1.86, HBA 8, HBD 5, PSA 153.46, QED 0.11
Compound (SMILES): Cc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGNNQDAQBISHQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)c(OC)cc23)c1
InChIKey: OUYVTZBZGJXGRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.64, ALogP 6.86, HBA 8, HBD 1, PSA 88.38, QED 0.2
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIKey: KEJQXHVQMSWRIM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 433.49, ALogP 5.28, HBA 6, HBD 1, PSA 69.92, QED 0.45
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)c1
InChIKey: PSDFJKFTKVCJJB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.48, ALogP 5.55, HBA 4, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RVXSASLSNHDASC-OSWDIKPLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 14.08 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3358.7
Compound (SMILES): Cn1cncc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UECDXBYNFSLTKG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.98, ALogP 6.97, HBA 4, HBD 0, PSA 44.85, QED 0.27
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIKey: INVYLRFQZDSPQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.58, ALogP 5.51, HBA 5, HBD 0, PSA 78.99, QED 0.32
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1
InChIKey: HJYJTJPDPDETSI-JYIVOWJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.76, ALogP 2.32, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RAHJVTVWCZJSBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.54, ALogP 6.32, HBA 4, HBD 0, PSA 44.85, QED 0.32
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)C1CCCCC1
InChIKey: CVCCWHNZLSJYQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.56, ALogP 6.45, HBA 4, HBD 0, PSA 44.85, QED 0.37
Compound (SMILES): CN(Cc1cncn1C)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IFNOMGKCZUCMJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 352.44, ALogP 4.75, HBA 4, HBD 0, PSA 44.85, QED 0.53
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChIKey: MNLRNQODLJLCSB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.56, ALogP 5.3, HBA 9, HBD 1, PSA 97.61, QED 0.31
Compound (SMILES): COc1ccc(/N=C(\N)Nc2ccc3c4c(cccc24)CC3)c2ccccc12
InChIKey: AZZRFSWIWLKNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.45, ALogP 5.16, HBA 2, HBD 2, PSA 59.64, QED 0.39
Compound (SMILES): CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1
InChIKey: PDOCBJADCWMDGL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Blockade of synaptosomal sodium channels, inhibition of [14C]guanidinium ion flux into CHO cells expressing Type II sodium channel
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.69, ALogP 3.44, HBA 5, HBD 1, PSA 58.28, QED 0.82
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2C(C)C)C1
InChIKey: CKBIMPTXKZDQRF-LSEIOZHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 863.08, ALogP 2.42, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(CC)cccc2C1
InChIKey: UCEDVUCWTGZIBO-OZVANVAISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 849.05, ALogP 1.86, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(C)cccc2C1
InChIKey: OOSNQUCZYVUCLJ-UTDSWYALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 835.02, ALogP 1.61, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): COC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: MEBSTASXWKTLJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.28, ALogP 3.28, HBA 6, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: DBKRGAVAZKUHPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 412.25, ALogP 3.19, HBA 5, HBD 2, PSA 115.28, QED 0.68
Compound (SMILES): CCCOc1ccc2c(Sc3cccc(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
InChIKey: TWYHKSBHPXEEHI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 491.57, ALogP 6.07, HBA 7, HBD 1, PSA 79.15, QED 0.3
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RRJCLYMGCZJLBQ-YPMHNXCESA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 336.39, ALogP -0.02, HBA 5, HBD 5, PSA 165.02, QED 0.23
Compound (SMILES): O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: TWBVBLFAEWNYQQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.48, ALogP 4.73, HBA 9, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIKey: LTMNIPISSYOICK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.47, ALogP 5, HBA 7, HBD 1, PSA 79.15, QED 0.46
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RVXPVQXGMBCWPD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): COc1ccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc4c(cc23)OCO4)cc1OC
InChIKey: MRISGPUEHMXCRJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.55, ALogP 5.02, HBA 10, HBD 1, PSA 106.84, QED 0.33
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2OC(C)C)C1
InChIKey: MVMAKQFHVHUSJT-CRIWUZRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 879.08, ALogP 2.08, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YSSAHKASSSTFFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 2.22, HBA 5, HBD 2, PSA 121.07, QED 0.69
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-CIEVZJJWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): OC1CCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: WJLCJQFFVFMHDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.56, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): O=C1CCCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HOFCUPDJDPFAJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.58, ALogP 4.84, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1
InChIKey: MDZYCFGFUYNVSV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 316.4, ALogP 4.76, HBA 4, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): COc1ccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc1OC
InChIKey: QLKHVLXMFAFDAZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: KQXDJQMJSLGBDM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of geranylgeranyltransferase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.52, ALogP 5.96, HBA 4, HBD 0, PSA 61.92, QED 0.34
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]
InChIKey: KYZQHPHXYFTWRL-KQZFZZGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 596.73, ALogP 2.31, HBA 7, HBD 6, PSA 205.2, QED 0.1
Compound (SMILES): CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activity using abz-LPATG-dnp as substrate preincubated for 10 mins followed by substrate addition measured every 2 mins for 20 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: UIYSOVBHBZVODQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 393.37, ALogP 2.82, HBA 5, HBD 2, PSA 115.28, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQKRRUDWJUIGNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.45, ALogP 2.53, HBA 6, HBD 1, PSA 112.12, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity for human receptor subtype hSSTR2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1
InChIKey: YRBNPVDPNYJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.5, ALogP 3.1, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: DITXJRIVUJRJED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C1CCCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: SFFNAPDJGZFCCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.6, ALogP 4.56, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C1CCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QCSMZUDZLGLVEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.55, ALogP 4.45, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)oc3ccccc23)c1
InChIKey: JFCHYHCFMYNCBT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.34, ALogP 4.29, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C=C=CCNCCCCNCC=C=C
InChIKey: IKSQCMLJDHRWOA-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Inhibitory activity measured as apparent dissociation constant against Polyamine oxidase (PAO) from pig liver
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 192.31, ALogP 1.63, HBA 2, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human insulin-stimulated A549 cells incubated for 2 hrs prior to insulin-induction measured after 30 mins by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccc(Cl)cc3)C2)c1)N1CCCCC1
InChIKey: QGXORMKPUWUKLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.94, ALogP 4.96, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccccc3)C2)c1)N1CCCCC1
InChIKey: GSDNUWIKENUUCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.49, ALogP 4.3, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: WJSWWRWWSHTCGS-VMPITWQZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 309.15, ALogP 4.88, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: ILQHFOKYOSAZBJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity at human cloned Alpha-1D adrenergic receptor in chinese hamster ovary cells by [3H]prazosin displacement.
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 441.53, ALogP 3.59, HBA 8, HBD 1, PSA 106.95, QED 0.45
Compound (SMILES): COc1cc2nc(NCCSSCCNC(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: FNKMCGSVNLLYKM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic affinity against Alpha-1D adrenergic receptor was determined in isolated thoracic aorta from rat
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.56, ALogP 3.05, HBA 10, HBD 3, PSA 124.53, QED 0.3
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: WVBIKKISLVDOOW-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin receptor hMC1R by using radioligand NDP-MSH
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): Cc1ccc(-c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PECOITPCKXVJMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.39, ALogP 2.37, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: Cytosolic phospholipase A2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP65
Assay: Concentration required to inhibit human Cytosolic phospholipase A2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: JHFMJRWJSSLDJT-WJOKGBTCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 4.7, HBA 6, HBD 0, PSA 88.95, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: VZFOLZSIMZZIKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.47, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: SGVCPVBBMCJFLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 411.89, ALogP 2.24, HBA 6, HBD 1, PSA 112.12, QED 0.71
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: VDSFWUDGISKABA-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C
InChIKey: QXLMMZHXXOWCDY-OWCLPIDISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (matrix metalloprotease-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.53, ALogP 2.24, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UGIVEWWIEYYZIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.41, ALogP 3.41, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VNNGIYNQDQOQCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.4, ALogP 3.22, HBA 6, HBD 1, PSA 96.44, QED 0.67
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: KIGOGXGZNGEPBS-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 370.47, ALogP 2.06, HBA 4, HBD 2, PSA 58.64, QED 0.77
Compound (SMILES): Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F
InChIKey: QJOQIWIRHONMSO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.89, ALogP 4.36, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1
InChIKey: HAPBQHFALUHERQ-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1
InChIKey: LZMCBCZAIVPXOG-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 4 (GluR4o)
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: BLIMNWSQDQYNMP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.17, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: compound was tested for inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.17, ALogP 3.63, HBA 4, HBD 4, PSA 118.2, QED 0.27
Compound (SMILES): Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: DMLYJUNKHVPUCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.47, ALogP 3.67, HBA 7, HBD 0, PSA 80.33, QED 0.34
Compound (SMILES): Cc1ccc(O)c(C)c1
InChIKey: KUFFULVDNCHOFZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Cl)cccc2C1
InChIKey: LJSTWDBXJRHVNU-DBNFJDLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 855.44, ALogP 1.95, HBA 7, HBD 9, PSA 268.78, QED 0.03