lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) by thallium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 14191.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: OWHSAASMRWOHHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.82, ALogP 4.73, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2c1sc(C(N)=O)c2Cl
InChIKey: CAALEIZWPZRHJM-RBFZIWAESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition constant against 5-HT 1B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.03, ALogP 5.01, HBA 5, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): N#Cc1ccc(Cl)c(-n2nnc(-c3ccccn3)n2)c1
InChIKey: UNVDCCGNUIIMJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: PJDJJAMBEARGDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): N#Cc1cc(-n2nnc(-c3ccccn3)n2)ccc1Cl
InChIKey: CUEZFVQYPPPDML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: LGTYWJCIEQTIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: WMTFXHFSJAESMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.01, ALogP 5.08, HBA 5, HBD 3, PSA 82.28, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JKJRNMWCKRTZJU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 675.89, ALogP 3.6, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IIKLKWBSZXNMHK-DOCZMJICSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) by (EMSA) electrophoretic mobility shift assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: VRWGJYWTUFHEQV-CMOCDZPBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) by (EMSA) electrophoretic mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 640.63, ALogP -1.04, HBA 8, HBD 7, PSA 260.55, QED 0.11
Compound (SMILES): Clc1cccc(-n2nnc(-c3ccccn3)n2)c1Cl
InChIKey: LISWCCWVQRMQRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 292.13, ALogP 3.03, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): N#Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CMJKPYFVGQXQCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.26, ALogP 1.47, HBA 7, HBD 0, PSA 104.07, QED 0.7
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: SCDOWHQVNDXVPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.94, ALogP 4.92, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant AurKB after 4 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): N#Cc1cc(-n2nnc(-c3ccccn3)n2)cc([N+](=O)[O-])c1
InChIKey: JYTNLQWXYHIBFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 293.25, ALogP 1.5, HBA 8, HBD 0, PSA 123.42, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ZPBJNAPSMJDBKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 262.28, ALogP 1.9, HBA 6, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIKey: OFJXLSRGQHBJLB-FKCXQASGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 792.38, ALogP 8.53, HBA 5, HBD 2, PSA 92.7, QED 0.13
Compound (SMILES): COc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: FEHFLXGOJCXYQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.27, ALogP 1.6, HBA 7, HBD 0, PSA 89.51, QED 0.72
Compound (SMILES): CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): N#Cc1cc(N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: AWXVABIRNCPSRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 263.26, ALogP 1.18, HBA 7, HBD 1, PSA 106.3, QED 0.7
Compound (SMILES): N#Cc1cc(O)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: DSZRQMSNAGUUDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 264.25, ALogP 1.3, HBA 7, HBD 1, PSA 100.51, QED 0.75
Compound (SMILES): N#Cc1cc(OCC2CC2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XYEMKDFMIAIYDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 318.34, ALogP 2.38, HBA 7, HBD 0, PSA 89.51, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: CKOGZEIBYRMITE-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 659.69, ALogP 5.88, HBA 6, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): COc1cccc2c1CCCC2CN(C)CCc1cccc(F)c1
InChIKey: KXIJTDNPSISYKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.44, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): N#Cc1cc(OCc2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: RAZRAFJUUZXUHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 354.37, ALogP 3.17, HBA 7, HBD 0, PSA 89.51, QED 0.55
Compound (SMILES): N#Cc1cc(Oc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: LIYSEBDENLEDFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.33, ALogP 2.78, HBA 8, HBD 0, PSA 102.4, QED 0.56
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5cccc(Cl)c5)nc-4c(O)n32)C(O)O1
InChIKey: KIYMQDSXVHJBPI-JWDIZXQDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 4394 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccc(Cl)cc5)nc-4c(O)n32)C(O)O1
InChIKey: UNMDHVZEFHWXPC-JWDIZXQDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): CC(C)(C)c1cc2nc3n(c(O)c-2n1)[C@H](C(=O)N[C@H]1CC(=O)OC1O)CC3
InChIKey: JFXZWAZFKMNDQZ-IUPUIGEKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.4, ALogP 0.62, HBA 8, HBD 3, PSA 126.57, QED 0.66
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): Cc1[nH]c2cccc(O)c2c1CCN(C)C
InChIKey: HXNGZUVNHQYMKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 218.3, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): CN1CCN(CCc2c[nH]c3cccc(O)c23)CC1
InChIKey: OOWKQSMXJCKWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 9753 nM (pChEMBL 5.010000228881836)
Descriptors: MW 259.35, ALogP 1.66, HBA 3, HBD 2, PSA 42.5, QED 0.88
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCc4ccccc43)c12
InChIKey: QLWAKNNMOFDNHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 5566 nM (pChEMBL 5.25)
Descriptors: MW 292.38, ALogP 3.87, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIKey: XASLPZWIPBCAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): CN(C)Cc1cn(C)c2cccc(O)c12
InChIKey: QOWUCENJFGRMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 204.27, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): CN(C)CCCc1c[nH]c2cccc(O)c12
InChIKey: IBSZSSDQXMYZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CC(Cc1c[nH]c2cccc(O)c12)N(C)C
InChIKey: GRWDWEFPYLWISL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCn1ccc2c(O)cccc21
InChIKey: PKWAUGJGYFZHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 9351 nM (pChEMBL 5.03000020980835)
Descriptors: MW 204.27, ALogP 1.91, HBA 3, HBD 1, PSA 28.4, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells transiently expressing human 5-hydroxytryptamine 2B receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): O=C(N[C@H](CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1)C(=O)O)OCc1ccccc1
InChIKey: KJLOHSGXUVVIEV-MUUNZHRXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against LTD4-induced contraction of guinea pig ileum at 10 uM concentration
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CN(C)CC1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-YAAHMLIESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition constant against norepinephrine transporter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4ccccc4c(=O)n32)C(O)O1
InChIKey: LVJUUYJFOYHIFM-LFVMAQABSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP -0.37, HBA 7, HBD 2, PSA 110.52, QED 0.73
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5)nc-4c(O)n32)C(O)O1
InChIKey: LJBIIMVXITTZEH-JWDIZXQDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.39, ALogP 0.99, HBA 8, HBD 3, PSA 126.57, QED 0.57
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5Cl)nc-4c(O)n32)C(O)O1
InChIKey: AFVSWIIKNZNPMC-JWDIZXQDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): N#CC(CCCN1CCN(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VPNIQTLKZFUCQM-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430, ALogP 5.75, HBA 3, HBD 0, PSA 30.27, QED 0.48
Compound (SMILES): N#CC(CCCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SBTDSQSUVHMWSP-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.99, ALogP 6.72, HBA 2, HBD 0, PSA 27.03, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LLQCATMGHGFZSS-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: XMYBCDHWKUBJDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 357.88, ALogP 4.29, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: QOXZWRNEYHCQOU-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.9, ALogP 4.14, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): O=C(O)CCNC(=O)C(CS)Cc1ccccc1
InChIKey: ZCTDTVUDURCGFX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 267.35, ALogP 1.37, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): Cc1ccccc1C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: YSSUEOYNEQTLNV-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 434.02, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LTPMFZAZIBOVMM-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.56, ALogP 5.26, HBA 3, HBD 1, PSA 47.26, QED 0.58
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-AJQVQDMVSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): NC1(C(=O)O)CC2ON=C(C(=O)O)C2C1
InChIKey: NTVFQKSMRLANLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration against mGluR2 receptor expressed in CHO cells
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): CC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: QFIUGKSNPZWDNR-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 4.12, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): N#CC(CCCN1CCC(O)CC1)(c1ccccc1)c1ccccc1
InChIKey: HWKKKOJCVGWIOS-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 3.73, HBA 3, HBD 1, PSA 47.26, QED 0.88
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: BPASRJTUFRIZSF-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.57, ALogP 5.83, HBA 3, HBD 0, PSA 50.82, QED 0.48
Compound (SMILES): N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JFDZJGIBIWMOJQ-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 429.01, ALogP 6.81, HBA 2, HBD 0, PSA 27.03, QED 0.41
Compound (SMILES): N#CC(CCCN1CCC(C(N)=O)CC1)(c1ccccc1)c1ccccc1
InChIKey: BLVFFGKFTYGZAD-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 3.47, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): CCOC(=O)C1CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: PFAYWWJBJWEALF-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.53, ALogP 4.55, HBA 4, HBD 0, PSA 53.33, QED 0.62
Compound (SMILES): N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1
InChIKey: SPPOCCZNANOPDP-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4.07, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): N#CC(CCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: QYEKUEKGGGUKAY-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.67, ALogP 7.87, HBA 2, HBD 0, PSA 27.03, QED 0.26
Compound (SMILES): O=C(N[C@H]1CCCSC2CCC[C@@H](C(=O)O)N21)[C@@H](S)Cc1ccccc1
InChIKey: WSDIIIJALODSSH-PMRDEQMMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.56, ALogP 2.76, HBA 5, HBD 3, PSA 69.64, QED 0.67
Compound (SMILES): C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: QZWVLZCHZTWITH-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.04, ALogP 6.06, HBA 2, HBD 1, PSA 44.02, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C\CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: PPABRKQHBMJESP-VYYCAZPPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition constant against thromboxane A2 receptor to prostaglandin H2 receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]2C(C(=O)O)=NO[C@@H]2C1
InChIKey: NTVFQKSMRLANLZ-JJXKXHSHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration against mGluR2 receptor expressed in CHO cells
Measurement: EC50  9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCC2
InChIKey: WQLXYQSKSGEIPU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against endothelin receptor type B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 680.87, ALogP 7.29, HBA 8, HBD 1, PSA 112.41, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCCCCCCCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: BEBWFSLBSVUCNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 906.01, ALogP 7.53, HBA 12, HBD 4, PSA 187.78, QED 0.04
Compound (SMILES): Cc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: XQNMWCOBHLDKFW-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.02, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ROKXROUURNDTKR-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.54, ALogP 8.56, HBA 2, HBD 1, PSA 23.47, QED 0.25
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(C)(C)C)c1C
InChIKey: ORJRYNKVKJAJPY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibitory concentration against angiotensin II receptor, type 1
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 536.65, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: RCRUSUQRYRKNBU-DFROJRNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2814.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HZLYBKUJCQOMCZ-VRGFNVLHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 2883.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WOVCAQYMILKLAW-RKICLPDWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZWVMXMJBQHRNIT-DFROJRNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2873.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)[C@H](C)NC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: POYSNLZFSBGTOH-DFROJRNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 2916.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QIBWRCDNUIPBRD-RKICLPDWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JYHDTTRXCRRZNO-JNZZMZGCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IBSQYSBWJVJNHH-VUJJBATKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 2842.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZDENYZPMOGXEPB-RKICLPDWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MTYXYOVBSJKUNI-DFROJRNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 2814.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MBHSZKLARHMLQT-JNZZMZGCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: AGRAVHRCRALSGV-VUJJBATKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2842.34