lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: CKKMHIDCPGJNCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.63, ALogP 5.49, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ULLWLUHPSGMYNC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 4.36, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: WWFPLTOOWLSMHH-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.53, ALogP 4.54, HBA 4, HBD 2, PSA 65.46, QED 0.45
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cnc3c(CNC(=O)c4ccc(-c5ccc(F)cc5)cc4)cccc3c2)CC1
InChIKey: NCXCBQOSUUZHJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.65, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br
InChIKey: PTBNMQSAVVUNTG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 477.29, ALogP 3.99, HBA 6, HBD 3, PSA 125.82, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIKey: DIBGTMXGHUALIU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.91, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3)c1NC2
InChIKey: VXNUNRFSHHUSIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.37, ALogP 4.09, HBA 7, HBD 2, PSA 77.53, QED 0.72
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1
InChIKey: KCZCASKMAMEQLV-PGHIUSFISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.55, ALogP 3.99, HBA 5, HBD 3, PSA 88.69, QED 0.47
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1
InChIKey: ZWWCAZDZUZLYET-NDXORKPFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 3, PSA 97.92, QED 0.44
Compound (SMILES): CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: XVQDUFDWJSXDDR-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.43, ALogP 4.65, HBA 4, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CSc1oc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: OPXKCSMQHPTQDF-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 315.39, ALogP 4.54, HBA 4, HBD 1, PSA 74.23, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)csc2C(=O)O)cc1
InChIKey: LXGOZTHYUCARGI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 285.37, ALogP 4.28, HBA 3, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KIBPLVVEBAJZRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.84, ALogP 7.66, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: YUTOYRGOUOLGGU-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.73, ALogP 5.31, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MNOJJLPECUCOCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.35, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: GLRHZCQPTZJNDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.25, ALogP 5.07, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: NFIGPODJIQQYKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.91, ALogP 7, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)C(C)C)C4)C3)cc2)cc1
InChIKey: XULKUYYYEVFEGD-ZGOJTZKKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.69, ALogP 4.89, HBA 3, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(=O)O)cc2)cc1
InChIKey: WMBHNJXBHHHZFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 374.44, ALogP 5, HBA 3, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: KRPHKEJLLOAKFV-UWJYYQICSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.55, ALogP 4.31, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CC1(C)CN(C[C@@H](NC(=O)O[C@@H](CC2CCCCC2)C(=O)N2CCOCC2)C2CC2)c2ccc(F)cc21
InChIKey: XAXXJCXWAJJGKZ-RSXGOPAZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.67, ALogP 4.63, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): C[C@@H](CN1CC2(CC2)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: STUFXVTWLOTSDC-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.62, ALogP 3.99, HBA 5, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): CC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FHZVTPGCCAIXIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.48, ALogP 2.51, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NSUAFGOBAOEDGM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.5, ALogP 2.9, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
InChIKey: LGHPIZFMMFDSPY-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 1.71, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(/C=C\I)cc1
InChIKey: KQVBEYNRGLHRTA-UEDYQVLESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.25, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2nccs2)cc1
InChIKey: GPTAGXQUMBWLOQ-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.43, ALogP 3.02, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to human activated protein C
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: NOCUEAHMDXYTOU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1766 nM (pChEMBL 5.75)
Descriptors: MW 330.39, ALogP 4.49, HBA 3, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)O)n1C
InChIKey: MOYFDFLARKLAIW-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1C
InChIKey: YZVSFYVDNCWGEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.58, ALogP 5.7, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QOUARJFUWURIGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.37, ALogP 7.55, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1
InChIKey: HXMIBQAMESFQGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in 1321N1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 4.63, HBA 7, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: YCJKVWJHVBFZPH-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.66, ALogP 5.86, HBA 4, HBD 1, PSA 69.03, QED 0.5
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N)C4)C3)cc2)cc1
InChIKey: YOEXOUOHFZDLLB-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.56, ALogP 3.22, HBA 3, HBD 1, PSA 69.88, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ncccc3C)cc2)cc1
InChIKey: ACHPKRXTLZWRLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 302.38, ALogP 4.62, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: YUDHPRYIXBYFAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 289.34, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QABQAXWODIOTHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.35, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)COC)C4)C3)cc2)cc1
InChIKey: AXCSPVHNCJTTKX-KWTBFXGESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.66, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(=N)N)cc2)cc1
InChIKey: OYJCXUJDIOXEPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 372.47, ALogP 4.58, HBA 3, HBD 3, PSA 91.86, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)C[C@H](C)O1
InChIKey: IQJCKLGVPNRCKK-JJEXOMBSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 517.69, ALogP 5.01, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21
InChIKey: BVUVFXYKXLUFDM-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 4.48, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LNKIYLPMEGNRBY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.53, ALogP 3.29, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FFPLXOLVISJYSA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: NOHYKQAGOKRKCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.69, ALogP 7.23, HBA 4, HBD 3, PSA 82.7, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: CDLVRUWCUTVUDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 564.69, ALogP 7.36, HBA 5, HBD 3, PSA 91.93, QED 0.19
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)O)n1C
InChIKey: ZYJSCAFPOOVDKY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C
InChIKey: VRDVBFUJAXEECX-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)OC)c1ccccc1
InChIKey: KNYJKOYEMDLHCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.36, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCCC5)C4)C3)s2)cc1
InChIKey: LOQGQTGDHJNCMM-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.71, ALogP 4.85, HBA 4, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)cc2)cc1
InChIKey: LLYYRLDEEFEIGE-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.68, ALogP 4.03, HBA 4, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-MRXNPFEDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: TVEYMJJVQHTJRY-JTSKRJEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.6, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=C(NCC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZQMNKAGVCNSSIW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 291.44, ALogP 2.25, HBA 2, HBD 3, PSA 53.16, QED 0.75
Compound (SMILES): COC(=O)CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KYFHALUTNPVGLD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.54, ALogP 2.45, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OIUCRKOQFFYWPU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.57, ALogP 2.84, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)c(C(=O)O)n1C
InChIKey: LCLAOPHWWQRJEX-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)O)n1C
InChIKey: RTLYHQVKSKQSSZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)O)c1ccccc1
InChIKey: XBMKRWIORLIFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 421.34, ALogP 4.65, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)NC)c1ccccc1
InChIKey: HYMGUTROAWALBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.38, ALogP 4.31, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COC)c1ccccc1
InChIKey: RTQPHBRRDAKJST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.38, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCc1ccccc1)c1ccccc1
InChIKey: DHVMIPXODCJNOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.48, ALogP 6.78, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccncc3)NC2=O)CC1
InChIKey: WWTGPTRYHIVKDU-WKDCXCOVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 605.62, ALogP 4.09, HBA 5, HBD 2, PSA 110.24, QED 0.46
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: QNYDUYVPWWZGBS-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 611.58, ALogP 7.16, HBA 5, HBD 3, PSA 92.6, QED 0.16
Compound (SMILES): O=C1CN(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: YDZHWPQHXAXFIG-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.52, ALogP 2.48, HBA 5, HBD 2, PSA 114.42, QED 0.58
Compound (SMILES): CCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZHSUSCSBZVZJBY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.49, ALogP 2.99, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CWDYIGUDTPRRHK-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 333.52, ALogP 3.38, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ULNRRTUBUMKCQT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: PEYCHCSGUMBBLV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)c(C(=O)O)n1C
InChIKey: BIFLCTAYAWDBGO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: NXLQWOFWVPUYTQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.03, ALogP 6.22, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AHHXWYOHMGBGIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.36, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN(CC(=O)N(C)C)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: UTRKHTQTEWLKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.07, ALogP 4.89, HBA 7, HBD 0, PSA 71.33, QED 0.3
Compound (SMILES): CN1CCN(Cc2cnc3c(Cn4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cccc3c2)CC1
InChIKey: VFDUOJZCECYJQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.07, ALogP 5.12, HBA 7, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SLZAAONIJRKRLZ-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)OC)c1ccccc1
InChIKey: KPCMZDDOZHFXBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.42, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCCO)c1ccccc1
InChIKey: JALYOEQAGVCURF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 451.41, ALogP 4.58, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCNC2=O)CC1
InChIKey: AGPAHEBTBWWURI-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 528.54, ALogP 2.96, HBA 4, HBD 2, PSA 97.35, QED 0.64
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: FJZDLOMCEPUCII-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): CCCCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OSMBVVYEQYPGPW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.55, ALogP 3.77, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FHGMTVBOXNCKKA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 381.56, ALogP 4.17, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: BDNTZXKQCGZHNW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C
InChIKey: IEJFFMAPQSUQIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.49, ALogP 6.33, HBA 4, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: IUJVGMXTNWYJCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.8, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BATZVQCOFGOVMF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.85, ALogP 6.64, HBA 4, HBD 1, PSA 49.5, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: OWBWZSMKDNGWIL-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.77, ALogP 5.09, HBA 6, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)O)c1ccccc1
InChIKey: JEJWNQZGLAXVKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.39, ALogP 4.67, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC)C4)C3)s2)cc1
InChIKey: SZQMWBHNRRWIFS-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.61, ALogP 3.54, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: GOYULMQJOFIGPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.57, ALogP 5.06, HBA 4, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIKey: KPZSELDZESJLNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 501.63, ALogP 4.02, HBA 6, HBD 1, PSA 113.51, QED 0.55
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 333.48, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: PHMHWEMXYJVODY-CPJSRVTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 566.74, ALogP 3.48, HBA 6, HBD 1, PSA 99.26, QED 0.52
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]beta-CIT from human SERT in human platelet membrane in presence of 5 uM ibogaine
Measurement: Kd = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccco2)cc1
InChIKey: KMGLVWFFQSAEKT-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 299.37, ALogP 3.15, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: OSKZXJSJFHVJJX-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to human activated protein C
Measurement: Ki > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to human activated protein C
Measurement: Ki > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(C(=O)O)n1C
InChIKey: FMZFMQSBRHHJLL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): O=C(O)c1cccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)n1
InChIKey: YQNNQNMYHRQVKT-BZSJEYESSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.47, ALogP 1.01, HBA 6, HBD 5, PSA 145.69, QED 0.35
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KNISWKWBHJJIBH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.29, ALogP 7.3, HBA 4, HBD 1, PSA 49.5, QED 0.34
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XETFRQSXUSJFTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.82, ALogP 7.18, HBA 4, HBD 1, PSA 49.5, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)c(C)c1
InChIKey: GTJMVVDMODCGIU-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 552.79, ALogP 5.63, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: JEAOOPFFJUKNFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.33, ALogP 4.89, HBA 3, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: DXCOVFPYYIJJIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.31, ALogP 5.43, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)CC(F)(F)F)C4)C3)s2)cc1
InChIKey: VJGMURHBUDRHMU-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.64, ALogP 4.81, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1
InChIKey: GCOHNKLHHSQKLD-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.7, ALogP 4.09, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): N#Cc1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: OMCXRFLATRVRKW-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 551.53, ALogP 3.58, HBA 7, HBD 2, PSA 126.85, QED 0.51
Compound (SMILES): CCCCS(=O)(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: MGGPIWUPAMCKRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.62, ALogP 5.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CSYGZIDKTHDUHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 347.5, ALogP 3.05, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: ZCVCAILQYFJDEQ-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OCFOPNVRCYYBBM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.56, ALogP 3.35, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CC(C)Sc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: IKJDCTSVMTYEMX-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.48, ALogP 5.43, HBA 4, HBD 1, PSA 66.02, QED 0.6
Compound (SMILES): Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: UYQXOWNDGIWQTI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.33, ALogP 3.93, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C#N)c3)cc2)c(C(=O)O)n1C
InChIKey: RXPDWHUHHQMZGM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C
InChIKey: FTBDCNMILMQXBY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75