lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CHHRDNFDMXUBTJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.3, ALogP 4.27, HBA 3, HBD 0, PSA 42.25, QED 0.77
Compound (SMILES): COc1cc2c(cc1NCCCN(C)C)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: PVFHCQGAYHDIOF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.52, ALogP 3.78, HBA 7, HBD 3, PSA 102.32, QED 0.26
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: NTXOBQMXOFCPOA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.51, ALogP 3.13, HBA 8, HBD 2, PSA 108.75, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCCN(C)C)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: ILSVJHIUADSCQN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 3.75, HBA 7, HBD 2, PSA 99.52, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccccc2OCCO)cc1C(F)(F)F
InChIKey: PPKVPQVVPZZRES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.27, ALogP 3.62, HBA 3, HBD 1, PSA 53.25, QED 0.94
Compound (SMILES): COc1cc2c(cc1OCCC(C)C)ncc1c(N)nc3c(C)cccc3c12
InChIKey: GSAMDAHVTRVRLH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 375.47, ALogP 5.26, HBA 5, HBD 1, PSA 70.26, QED 0.48
Compound (SMILES): COCCOCCOc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KKPPTDWGHPTFLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.35, ALogP 4.29, HBA 4, HBD 0, PSA 51.48, QED 0.66
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: OSWQQKHGTFZUND-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.39, ALogP -0.12, HBA 7, HBD 2, PSA 87.95, QED 0.69
Compound (SMILES): CN(c1ccccc1CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)S(C)(=O)=O
InChIKey: BZBGSSLDPMKZOZ-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 529.67, ALogP 1.81, HBA 9, HBD 2, PSA 145.33, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: QFSMMXJBEBXTJP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP -0.11, HBA 8, HBD 1, PSA 77.09, QED 0.71
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCc2ccccc2NS(C)(=O)=O)n1
InChIKey: CQAHZJYSVUUANW-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 515.64, ALogP 1.79, HBA 9, HBD 3, PSA 154.12, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1cc2ccccc2n1S(C)(=O)=O
InChIKey: BYSGTBYTIYEXGG-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.64, ALogP 1.79, HBA 10, HBD 2, PSA 147.02, QED 0.3
Compound (SMILES): CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KRDQKDZPSVZXMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.41, ALogP -0.19, HBA 8, HBD 1, PSA 77.09, QED 0.79
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2cc3ccccc3n2S(C)(=O)=O)n1
InChIKey: NUURNISWEQLCKY-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.64, ALogP 1.79, HBA 10, HBD 2, PSA 147.02, QED 0.3
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JUSIGURQRFKQKK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.37, ALogP -1.13, HBA 8, HBD 1, PSA 77.09, QED 0.71
Compound (SMILES): COC(=O)C(c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: LPWJMAWMFHNOQH-MRTLOADZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 2, PSA 134.25, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: BLGQZJNVPWQDPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasmon resonance analysis
Measurement: Kd = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 368.44, ALogP 0.41, HBA 8, HBD 1, PSA 91.08, QED 0.72
Compound (SMILES): COC(=O)C(c1ccccc1)n1nnc([C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)n1
InChIKey: GDALGIMYCYQPDB-MRTLOADZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 2, PSA 134.25, QED 0.44
Compound (SMILES): CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PGUDEELHWPODPT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.44, ALogP 0.33, HBA 8, HBD 1, PSA 91.08, QED 0.81
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QMYNNIQBGKLJNX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.39, ALogP -0.62, HBA 8, HBD 1, PSA 91.08, QED 0.74
Compound (SMILES): CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: ZWZZRPIPPWFXRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.53, ALogP 1.84, HBA 8, HBD 1, PSA 91.08, QED 0.63
Compound (SMILES): CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C
InChIKey: PKKUANXEDPALTC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.56, ALogP 2.03, HBA 8, HBD 1, PSA 91.08, QED 0.6
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RWNXMLKAIWDHLU-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766 residues) using Ala-Pro-AFC as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.54, ALogP 1.67, HBA 9, HBD 1, PSA 108.15, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: XWGIZMOOTLOFBG-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.58, ALogP 2.39, HBA 9, HBD 1, PSA 103.97, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: XWGIZMOOTLOFBG-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.58, ALogP 2.39, HBA 9, HBD 1, PSA 103.97, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RTLMDPZJJMPFHI-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.5, ALogP 0.73, HBA 9, HBD 1, PSA 108.15, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RTLMDPZJJMPFHI-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.5, ALogP 0.73, HBA 9, HBD 1, PSA 108.15, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C
InChIKey: GEKJAYDKEVECQC-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.52, ALogP 0.9, HBA 9, HBD 1, PSA 100.31, QED 0.6
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NC)c(=O)n2C
InChIKey: LDBVZECKRQSPDM-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.58, ALogP -0.14, HBA 11, HBD 2, PSA 146.48, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
InChIKey: DFWUAFCLJJBUNR-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in Caco-2 cells by fluorescene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 1.75, HBA 9, HBD 1, PSA 103.97, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant DPP8 (unknown origin) preincubated for 20 mins followed by Ala-Pro-AFC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 1.15, HBA 10, HBD 1, PSA 116.86, QED 0.44
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1
InChIKey: WTBGOYCHEVMMHF-CLYVBNDRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 533.63, ALogP 3.57, HBA 7, HBD 6, PSA 136.07, QED 0.16
Compound (SMILES): CC[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(OC)cccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: CSNSFVRQSBQIPR-LXFBAYGMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.258 nM (pChEMBL 9.59000015258789)
Descriptors: MW 547.65, ALogP 3.96, HBA 7, HBD 6, PSA 136.07, QED 0.15
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2n1C
InChIKey: ZKDABDPWXDITRJ-GDJIYFAZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.706 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.65, ALogP 3.58, HBA 8, HBD 5, PSA 125.21, QED 0.18
Compound (SMILES): CCn1c(C(=O)NCc2c(OC)cccc2OC)cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc21
InChIKey: CTJWUZYCDWDADT-OLILMLBXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 561.68, ALogP 4.06, HBA 8, HBD 5, PSA 125.21, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNS(C)(=O)=O
InChIKey: QYOFYAKDSWQGDP-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.6, ALogP 0.5, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2n1Cc1ccccc1
InChIKey: NRNNWQIWZUUFQS-ZWVRTZEQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.687 nM (pChEMBL 9.15999984741211)
Descriptors: MW 623.75, ALogP 5.09, HBA 8, HBD 5, PSA 125.21, QED 0.12
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1nnn[nH]1
InChIKey: AWORQDVTWQVKQK-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.45, ALogP -0.46, HBA 10, HBD 3, PSA 162.41, QED 0.41
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNC(=O)OCc1ccccc1
InChIKey: ADRLGDSTSUIHQI-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 523.64, ALogP 2.88, HBA 9, HBD 3, PSA 146.28, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCC#N
InChIKey: YVSYNXWGSBGAME-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.47, ALogP 1.48, HBA 8, HBD 2, PSA 131.74, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCCCC#N)n1
InChIKey: AIYLRQHXTNYMHM-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.47, ALogP 1.48, HBA 8, HBD 2, PSA 131.74, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC#N
InChIKey: HENKBWCTILPTTD-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.39, ALogP 0.31, HBA 8, HBD 2, PSA 131.74, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC#N)n1
InChIKey: WQALFVTYJUEIKG-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.39, ALogP 0.31, HBA 8, HBD 2, PSA 131.74, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC#N
InChIKey: MYJPZNZBOVFLEU-CQSZACIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.42, ALogP 0.7, HBA 8, HBD 2, PSA 131.74, QED 0.67
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: PYMQCNWYAVFMDP-CLYVBNDRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 473.57, ALogP 3.55, HBA 5, HBD 6, PSA 117.61, QED 0.21
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1
InChIKey: JIIXGDGLWIDEHT-CLYVBNDRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 503.6, ALogP 3.56, HBA 6, HBD 6, PSA 126.84, QED 0.19
Compound (SMILES): CSc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1
InChIKey: UIZWXVFAIPLAJX-CLYVBNDRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 519.67, ALogP 4.27, HBA 6, HBD 6, PSA 117.61, QED 0.16
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3c(F)cccc3F)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: VOHPKWTZPSIPKC-JWIGPWBQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 509.55, ALogP 3.83, HBA 5, HBD 6, PSA 117.61, QED 0.19
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: LNMCOCHFZFNAPG-CRYYWNKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.164 nM (pChEMBL 9.789999961853027)
Descriptors: MW 489.57, ALogP 3.26, HBA 6, HBD 7, PSA 137.84, QED 0.18
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: PRFZKEKERRWRMV-CRYYWNKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 552.65, ALogP 2.2, HBA 7, HBD 7, PSA 177.77, QED 0.15
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: YMJBTQYGRSYEME-QUGAMOGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 474.56, ALogP 2.95, HBA 6, HBD 6, PSA 130.5, QED 0.21
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)N[C@H](C)c3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: QHXSVDZSGRYWKE-BCRFLOQVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 487.6, ALogP 4.11, HBA 5, HBD 6, PSA 117.61, QED 0.2
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: RZCRNBCQXAJCNN-GDJIYFAZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 487.6, ALogP 3.89, HBA 5, HBD 5, PSA 108.82, QED 0.23
Compound (SMILES): COc1cccc(CCNC(=O)c2cc3cc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1
InChIKey: FDAKLYKEIOPOKK-XBBWARJSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.254 nM (pChEMBL 9.600000381469727)
Descriptors: MW 517.63, ALogP 3.6, HBA 6, HBD 6, PSA 126.84, QED 0.17
Compound (SMILES): C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: BAGBLUUMROHDJY-CPJLOUKISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta-2 receptor expressed in CHO cells assessed as elevation in cAMP levels
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 451.57, ALogP 3.15, HBA 5, HBD 6, PSA 117.61, QED 0.28
Compound (SMILES): Nc1nc(CCc2ccccc2)cc(=O)[nH]1
InChIKey: CNBSPUGFNQVSJS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA
Measurement: Kd = 660000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 215.26, ALogP 1.14, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): CCCc1cc(=O)[nH]c(N)n1
InChIKey: FSYKBAWAYYELHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA
Measurement: Kd = 4450000 nM (pChEMBL 2.3499999046325684)
Descriptors: MW 153.19, ALogP 0.3, HBA 3, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): C[C@H](NC(=O)OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WSCSFYSZSCPBRU-NELKFLMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 754.82, ALogP 1.07, HBA 10, HBD 7, PSA 254.6, QED 0.09
Compound (SMILES): O=C1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIKey: GUBQQMYDBCRCTJ-ZVZYQTTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 296.32, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): O=C1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIKey: ZHCLSBXFNCMUQE-JTDSTZFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C1CC[C@@H]2c3cc(O)ccc3O[C@H](c3ccc(O)cc3)[C@@H]2C1
InChIKey: CYXAWKURWPNXGM-SZVBFZGTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@@H](C(F)(F)F)C[C@@H]32)cc1
InChIKey: CLYUNXJFERDYMU-TZJWZKGTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 350.34, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](C(F)(F)F)C[C@@H]32)cc1
InChIKey: CLYUNXJFERDYMU-VHWLVUOQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 350.34, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIKey: GBXITKZDKXHVTN-FGLZHVGKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 296.37, ALogP 4.36, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
InChIKey: WTAQICPSTMPTOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 394.58, ALogP 5.15, HBA 4, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIKey: DYUSEVKSEDICGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: GTLCRPKCYIDHGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 419.35, ALogP 4.58, HBA 4, HBD 1, PSA 33.73, QED 0.7
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: KUYNMYBNRQCGCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.58, ALogP 4.3, HBA 5, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)cc1
InChIKey: AGFIIERRTNLUMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccccc1
InChIKey: OICXGVDCXUDGKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.46, ALogP 3.27, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: RVSCXYLNWULPGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.46, ALogP 4.29, HBA 4, HBD 1, PSA 33.73, QED 0.71
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MFLUAACJGOHFDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.9, ALogP 4.94, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: GTXFLGILGMSDEP-IZJWWWMRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.58
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1
InChIKey: SYDKBCVMFJSWKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 368.45, ALogP 3.41, HBA 4, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): NCc1cnc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1
InChIKey: QBVDFNJQKJUCAX-PXRVZFPISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.62, ALogP 5.2, HBA 5, HBD 2, PSA 74.49, QED 0.49
Compound (SMILES): NCc1ncc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIKey: KVOBDYCIQQYMER-PNYWAOBFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 511.59, ALogP 4.81, HBA 5, HBD 2, PSA 74.49, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(Cl)c1
InChIKey: VAICHSCZMSGKPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.91, ALogP 3.93, HBA 4, HBD 1, PSA 33.73, QED 0.77
Compound (SMILES): NCc1ncc([C@]23CC[C@@H](N(CCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIKey: ZPOIVAJZTHLTTO-ZYNSYPLCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 527.59, ALogP 3.78, HBA 6, HBD 3, PSA 94.72, QED 0.48
Compound (SMILES): CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl
InChIKey: DUKRHXPXPYNWKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 402.9, ALogP 4.06, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIKey: NMYTVJXUWUGBBX-ATVDGTGXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 541.62, ALogP 4.17, HBA 6, HBD 3, PSA 94.72, QED 0.44
Compound (SMILES): CNCc1cc(C#CCCN2CCSCC2)ccc1Oc1ccc(SC)cc1
InChIKey: KECSEMPMGDAAQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.62, ALogP 4.71, HBA 5, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): NCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIKey: NMYTVJXUWUGBBX-OWYUIVSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.62, ALogP 4.17, HBA 6, HBD 3, PSA 94.72, QED 0.44
Compound (SMILES): C[C@@H]1CN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cnc(CN)s4)CC23)[C@@H](C)CN1
InChIKey: RKJUMSVZMWUHDU-KQCPKSAOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.69, ALogP 4.79, HBA 6, HBD 3, PSA 86.52, QED 0.4
Compound (SMILES): CNCc1cc(C#CCCN2CCSCC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: BQBXKSFQNZVIMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.42, ALogP 5.3, HBA 4, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BJWZNXSSJMLUNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.65, ALogP 4.69, HBA 5, HBD 1, PSA 27.74, QED 0.48
Compound (SMILES): C[C@@H]1CN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@]3(c4cnc(CN)s4)CC23)[C@@H](C)CN1
InChIKey: ZMZHZCSLQGDVJZ-GRVUMAGMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 552.58, ALogP 4.33, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: YKCOYIKIANOWTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.57, ALogP 5.1, HBA 4, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): NCc1ncc([C@]23CC[C@@H](N(CCCN4CC5CC4CN5)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIKey: HVQGPFCAXHNPNX-OSWWCASGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 552.64, ALogP 4.15, HBA 6, HBD 3, PSA 86.52, QED 0.43
Compound (SMILES): CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: QSADIYOOZUGQQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.37, ALogP 5.68, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): NCc1ncc([C@@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@@H]2C3)s1
InChIKey: NMYTVJXUWUGBBX-JAOJYNAYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 541.62, ALogP 4.17, HBA 6, HBD 3, PSA 94.72, QED 0.44
Compound (SMILES): NCc1ncc([C@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1
InChIKey: NMYTVJXUWUGBBX-RUSORYGASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 541.62, ALogP 4.17, HBA 6, HBD 3, PSA 94.72, QED 0.44
Compound (SMILES): C[C@@H]1CN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@H]2CC[C@@]3(c4cnc(CN)s4)C[C@@H]23)[C@@H](C)CN1
InChIKey: ZMZHZCSLQGDVJZ-BEGLXJJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 552.58, ALogP 4.33, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): C[C@@H]1CN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@H]2CC[C@]3(c4cnc(CN)s4)C[C@H]23)[C@@H](C)CN1
InChIKey: ZMZHZCSLQGDVJZ-JXWYJFIFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 552.58, ALogP 4.33, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@@]2(c3cnc(CN)s3)C[C@@H]12
InChIKey: ZMZHZCSLQGDVJZ-BDXPTWQUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.58, ALogP 4.33, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1CCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cnc(CN)s3)C[C@H]12
InChIKey: ZMZHZCSLQGDVJZ-MRILWLIUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 552.58, ALogP 4.33, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)C(N)=O
InChIKey: FAIHNFWWIAKTEP-RPWUZVMVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 562.74, ALogP 4.08, HBA 5, HBD 4, PSA 130.39, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)C(N)=O
InChIKey: FAIHNFWWIAKTEP-ZEQRLZLVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 562.74, ALogP 4.08, HBA 5, HBD 4, PSA 130.39, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)C(N)=O
InChIKey: FAIHNFWWIAKTEP-BJKOFHAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 562.74, ALogP 4.08, HBA 5, HBD 4, PSA 130.39, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)C(N)=O
InChIKey: FAIHNFWWIAKTEP-DNQXCXABSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.74, ALogP 4.08, HBA 5, HBD 4, PSA 130.39, QED 0.28
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: NLDYNKODZYDSNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.64, ALogP 4.44, HBA 5, HBD 1, PSA 27.74, QED 0.49
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC2)CCCCC1)c1cc2ccccc2s1
InChIKey: BJFZOWDASYUVCS-QFIPXVFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 489.64, ALogP 4.34, HBA 4, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CN(C)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: BWFSXPLHGJNWKK-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 534.73, ALogP 4.13, HBA 5, HBD 3, PSA 90.54, QED 0.32
Compound (SMILES): CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HAZUWABOLNYYCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.53, ALogP 4.41, HBA 4, HBD 2, PSA 33.29, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: PKFQNGKRUXAESL-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.78, ALogP 4.91, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CEQAEEYYVALJJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 389.33, ALogP 5, HBA 3, HBD 2, PSA 33.29, QED 0.52
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FWJKAQILVAFVQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.56, ALogP 4.76, HBA 4, HBD 1, PSA 24.5, QED 0.53
Compound (SMILES): CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: VTPCFOYQLMVYRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 403.35, ALogP 5.34, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1
InChIKey: HAOCEOSCGBBHFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.56, ALogP 3.09, HBA 5, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1
InChIKey: UTVHDSOXYJJRDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 451.64, ALogP 4.21, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: CPJZXKRXFKIDOW-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.73, ALogP 4.31, HBA 5, HBD 4, PSA 113.32, QED 0.26
Compound (SMILES): CNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: MKSDMOQTAOJLSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.68, ALogP 5.08, HBA 5, HBD 1, PSA 27.74, QED 0.45
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: JIIINXQERGVSIC-VWLOTQADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 580.75, ALogP 3.17, HBA 7, HBD 4, PSA 131.78, QED 0.2
Compound (SMILES): NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCCC2)cc1
InChIKey: FOIUYRXJPIZTNN-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 568.74, ALogP 4.84, HBA 5, HBD 4, PSA 113.32, QED 0.22
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1
InChIKey: DNBZJTODOYTAQZ-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.72, ALogP 2.78, HBA 7, HBD 4, PSA 131.78, QED 0.21
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)Cc2ccccc2C1
InChIKey: GMWHYDAZOMZFAJ-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 614.77, ALogP 3, HBA 7, HBD 4, PSA 131.78, QED 0.15
Compound (SMILES): CCC(CC)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCN
InChIKey: YIQDAIQRXPGNED-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 568.74, ALogP 3.03, HBA 7, HBD 4, PSA 131.78, QED 0.19
Compound (SMILES): CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCN
InChIKey: BDKNKWVGMGUBOG-QFIPXVFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 540.69, ALogP 2.25, HBA 7, HBD 4, PSA 131.78, QED 0.22
Compound (SMILES): NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1cc2ccccc2s1
InChIKey: OLRGOBCKJKPSBG-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 512.63, ALogP 1.47, HBA 7, HBD 4, PSA 131.78, QED 0.23
Compound (SMILES): NCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: ADGHQEZPCIXCCY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.75, ALogP 4.7, HBA 5, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): CCN(CC)CCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: PKFQNGKRUXAESL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 562.78, ALogP 4.91, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): NCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: ZXVJPSQFMAGYPI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 562.78, ALogP 5.09, HBA 5, HBD 4, PSA 113.32, QED 0.21
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: FHBFYBOSRIQZHG-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 618.89, ALogP 6.47, HBA 5, HBD 3, PSA 90.54, QED 0.15
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: FHBFYBOSRIQZHG-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 618.89, ALogP 6.47, HBA 5, HBD 3, PSA 90.54, QED 0.15