lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBOMGZSDZMQJJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.42, ALogP 2.67, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): COc1cccc(CCNC2CCCc3c2ccc(=O)n3CC=C(C)C)c1
InChIKey: MQVSWHLTWWHNRD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.51, ALogP 4.03, HBA 4, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(F)c(F)c1)CCC2
InChIKey: WCDPVWJJZDTROK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 4.3, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)cc1Cl)CCC2
InChIKey: ZKQVLGQGABNQSV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 89520 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NCC5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: GNABAVXBUDZPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.53, ALogP 2.34, HBA 6, HBD 2, PSA 101.45, QED 0.53
Compound (SMILES): CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
InChIKey: FFZXXMKWEGRDRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UKJAARKQBNAPHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CN(C)CCc1c[nH]c2cc3c(cc12)OCCC3
InChIKey: JLWIAKOXJGKMDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]- serotonin as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ncc(C)c(NCC5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: NMYAIEGIYTUKQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 635.85, ALogP 7.76, HBA 7, HBD 3, PSA 101.31, QED 0.15
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(N5CCOCC5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UXLPSQVGLDDXQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 607.8, ALogP 6.7, HBA 7, HBD 2, PSA 92.52, QED 0.22
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CNc4ccnc(NC[C@H]5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: GKXQDVVMFQLVAT-YCVRVPNXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(=O)N(N)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: LQJFXPXFJXBVQH-PNENPXGJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 909.15, ALogP 1.99, HBA 9, HBD 9, PSA 262.74, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4cc(Cl)nc(N)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: ICPBJVSPUPQSIT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.15, ALogP 7.1, HBA 6, HBD 3, PSA 106.07, QED 0.19
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1cccc(-c2ccccc2)c1
InChIKey: WWUOKEDQEURPAW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 470.53, ALogP 3.98, HBA 6, HBD 1, PSA 100.1, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(C)=O
InChIKey: HHNYCQXWIOPTNW-HEARAVIVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2347.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](N)CCC(=O)N[C@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: RXQAIZHCQWCFPI-AGVFRZCWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1590.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@]1(C)NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: BEKFUXZUYPEWOZ-PFSTWLEPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2326.7
Compound (SMILES): COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C)c(C(=O)C(N)=O)c12
InChIKey: DJGVPRFMZPMHEI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 456.5, ALogP 3.73, HBA 6, HBD 1, PSA 100.1, QED 0.25
Compound (SMILES): CC(C)C[C@H]1NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(=O)N(N)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC1=O
InChIKey: BFAIIESOZODDOO-URTZDCTRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 923.13, ALogP 1.52, HBA 9, HBD 9, PSA 279.81, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ncc(C#N)c(N)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: UMHGZLQKJCBVJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 568.77, ALogP 6.42, HBA 7, HBD 3, PSA 129.86, QED 0.29
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(CC2CCCC2)n2cccc(OCC(=O)O)c12
InChIKey: LGKALSZFNRTWKP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.43, ALogP 2.68, HBA 5, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: BWMYYDHMMKJDLI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.41, ALogP 2.54, HBA 5, HBD 2, PSA 111.1, QED 0.45
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1[N+](=O)[O-]
InChIKey: LYQUGAHOKASXJK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.4, ALogP 2.13, HBA 7, HBD 2, PSA 154.24, QED 0.23
Compound (SMILES): COc1cccc2c1cc1n2C(=O)CN(C)C1=O
InChIKey: AWWNHAJYDMLWLA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.38, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: SDDHOIXAVCHBEL-CVADBUPISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 4.38, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: VGJQYLJNZLUDFM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 498.62, ALogP 3.9, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(Cl)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: AUMBLKQANNOJJN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.19, ALogP 7.62, HBA 5, HBD 2, PSA 80.05, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccccc1C
InChIKey: SXSUDGOMXIPDMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibiting activity of the compound was determined against bovine Monoamine oxidase A
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1
InChIKey: HERGPUROLVFERR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.85, ALogP 2.88, HBA 5, HBD 2, PSA 111.1, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc(-c2ccccc2)cc1
InChIKey: LVHMFWCIUXCJTA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: UPHMEATXQMWLLU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.37, ALogP 1.97, HBA 5, HBD 2, PSA 111.1, QED 0.49
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(OC)c1
InChIKey: LRMAAEAHRIFVBQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.43, ALogP 2.23, HBA 6, HBD 2, PSA 120.33, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]1(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ANYAVUDKSCRXKN-CJVXONMJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 2399.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: IRLXEZIEHOYDEE-FXDHAGSHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2427.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: PCJHOKZPXFZXAL-UFLRESRLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2441.79
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1CCCCC1
InChIKey: FURCQFVZVJNZAB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.5, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: ILXXEWITDAXLCS-PUBMXKGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.44, ALogP -1.45, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): Fc1ccc(C(OCCNCCCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AFTYGKFAHDIZJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DBQULVOZIKDPMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(NCC1C2CC3CC(C2)CC1C3)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: ZAYXSRZXDHJYTC-NGYADYIBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.69, ALogP 4.77, HBA 3, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LDCWRCFCYHTIGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 580.67, ALogP 7.02, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): CCCC(C)Cc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn12
InChIKey: RYGQFSKYKSZFMX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.44, ALogP 2.61, HBA 5, HBD 2, PSA 111.1, QED 0.49
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: UZQIKIUBTZPCAO-KEMIKLHMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.42, ALogP -1.84, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): O=C1CN(CCOC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1
InChIKey: KSRAFZQYEJWAQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.58, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-NLQWVURJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): NC(N)=NCCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: ILXXEWITDAXLCS-RDTSDOJCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.44, ALogP -1.45, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-QMBKNIKNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Bovine pancreatic trypsin.
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCC1
InChIKey: ZIXOVDCGSHTMRG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.42, ALogP 2.37, HBA 5, HBD 2, PSA 111.1, QED 0.55
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCC1
InChIKey: WBGUMLHILZIOQS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.45, ALogP 2.76, HBA 5, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C(C)=O)[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: PHGPLBKCZTYPBD-OHGQXCGUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 4237.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C(C)=O)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: PDZLUGWJXOQENN-SYNTYFRBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 3558.07
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OUCSEDFVYPBLLF-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.64, ALogP 6.79, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-COPCDDAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-BWAGFHJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-YUXAGFNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-STZQEDGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NPACAWUVVMTQHW-KGMJBNTPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2388.81
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: UZQIKIUBTZPCAO-YWUTZLAHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 314.42, ALogP -1.84, HBA 5, HBD 4, PSA 139.83, QED 0.27
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
InChIKey: NVIYCTHUJATAOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.57, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CN(CCCc1ccccc1)CCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: WGJCAKQLYZFCSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.64, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): Ic1cncc(OC[C@@H]2CCN2)c1
InChIKey: RKVRGRXOYDTUEY-QMMMGPOBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC(C)C)cc1
InChIKey: LZIKFQTYKMMZSV-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Eurofins cellular functional assay - Antagonist (EDNRA)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GSNSXRQZCOZUTN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.48, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): CN1CC(=O)n2c(cc3ccccc32)C1=O
InChIKey: CGPCCXIXLGOIDA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.37, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCC(N)OCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: ODUGGCPFCFGPGB-VFKLWNSCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 852.05, ALogP 1.96, HBA 9, HBD 9, PSA 251.66, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: SBNHYQCMMRRNSC-GPGBMJNMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 778.96, ALogP 1.92, HBA 7, HBD 8, PSA 216.41, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: DWPNGIXRJQQAFI-LTWKBGODSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 744.94, ALogP 1.73, HBA 7, HBD 8, PSA 216.41, QED 0.15
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ccnc(Cl)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: QHSAJXIJFPRVCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 563.19, ALogP 7.62, HBA 5, HBD 2, PSA 80.05, QED 0.28
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CNc4ccnc(NC[C@@H]5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: GKXQDVVMFQLVAT-VWYPKUQYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(Nc4nccc(NCC5CCCO5)n4)C3)o1)C(C)(C)CCC2(C)C
InChIKey: YZPUERUGSPVMHC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 613.85, ALogP 7.31, HBA 7, HBD 3, PSA 101.31, QED 0.22
Compound (SMILES): COc1cccc2c1CC1C(=O)N(C)CC(=O)N21
InChIKey: ZJOTVAYTCJHWQQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.42, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZOVQSSMFGDAFDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 424.49, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AWHFBFFVXKIBQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.48, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: MULBKUIZDWUGKN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.58, ALogP 6.5, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NC[C@@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4nccc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: UDDPYAUUOAMMFB-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: RNNCMVHNZGHSLY-ICTSCBFQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CCc1cc(C(=O)O)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SRYQEUIBRIIYSG-MLWJCNIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 574.63, ALogP 4.73, HBA 7, HBD 3, PSA 134.63, QED 0.31
Compound (SMILES): CCc1cc(CC)c(NC(=O)CN2C[C@H](c3ccc4c(c3)OCO4)[C@@H](C(=O)O)[C@@H]2c2ccc(OC)cc2)c(CC)c1
InChIKey: BYIKTFONIZDLEI-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 558.68, ALogP 5.59, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZEWLJLWJGKUOCE-UTALAWHWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1244.44
Compound (SMILES): COc1cc(CN(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: ZONAULPBABNWOR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.48, ALogP 1.9, HBA 8, HBD 2, PSA 108.75, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: FDHOXGIXMNBPSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 436.9, ALogP 5.76, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIKey: NHPSIGTUSHGWRX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.47, ALogP 4.51, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KHGCQSCIWKUGDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.27, ALogP 1.03, HBA 6, HBD 2, PSA 92.39, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CSLQDBKCYLRNLU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.61, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: WLZMILLXHAVQCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: NQHSMRHMUBKGPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for Inhibition of [3H]5-HT Uptake in rat mid brain.
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: WXPDCELKHNMODS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BJCWVHPCCLIDDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.77, ALogP 4.33, HBA 6, HBD 2, PSA 109.63, QED 0.41
Compound (SMILES): Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DTGDQRLXHBUCRM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
InChIKey: DNVVWPSQSKLWQF-QWRGUYRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 324.38, ALogP -1.16, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: GDPQCZJZKFQSEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.49, ALogP 2.27, HBA 5, HBD 2, PSA 98.38, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WYTZRUHINMRSQZ-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: DWSOZYFSYVOVOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its ability to inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-HT 1A receptor in HeLa cells; value ranges from 110-250
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): c1ccc(Nc2nc[nH]c3nnc(Nc4ccccc4)c2-3)cc1
InChIKey: IZWVMBDZDRQDDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 302.34, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding Affinity to cocaine site of Dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: SWFNNRQTSSTAGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for Inhibition of [3H]5-HT Uptake in rat mid brain.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.44, ALogP 3.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: IHKXNASEHPDDLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: BTDYXGVLMLMAGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.53, ALogP 3.09, HBA 6, HBD 2, PSA 117.73, QED 0.29
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
InChIKey: KFNKMGLTVNEZJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: RGPLSFRRJSKYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.58, ALogP 3.87, HBA 6, HBD 2, PSA 117.73, QED 0.24
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
InChIKey: XBGNJVHCNNIMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-FWOIXCLGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): C[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SVTIPKXKXLLASX-UTINFBMNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.38