lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4cccnc4)n3)cccc2s1
InChIKey: APKRSJMYVDXLSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 536.54, ALogP 6.53, HBA 8, HBD 2, PSA 101.92, QED 0.24
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4ccncc4)n3)cccc2s1
InChIKey: ITWSXMMVIHTJBL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 536.54, ALogP 6.53, HBA 8, HBD 2, PSA 101.92, QED 0.24
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC(C)c4cccnc4)n3)cccc2s1
InChIKey: NBODWSZXBWCDLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 550.57, ALogP 7.09, HBA 8, HBD 2, PSA 101.92, QED 0.22
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC(C)c4ccccn4)n3)cccc2s1
InChIKey: FCPFTBAOPIIVDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.57, ALogP 7.09, HBA 8, HBD 2, PSA 101.92, QED 0.22
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: LOUFHRFNYKWWBM-WTBOZYSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.67, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: RHHKCQJNFKDVRJ-YAUSZHDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.62, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OUEAKSVYWPFQDU-YAALIPEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CDAWVBMNCUKECY-WTBOZYSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.67, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N(C)C)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
InChIKey: QBFCIBUPOVSOBH-CSMDKSQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 656.9, ALogP 7.36, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
InChIKey: HBEOQECBELMPFM-JOHFNQGMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 708.97, ALogP 8.42, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): COC(=O)/N=C(/NC[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3C4CCC3CC4)cc12)N1CCC(c2ccncc2)C1
InChIKey: LBNVTKXFWRBTPJ-IEXYTZDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 680.92, ALogP 7.64, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)CC2)c1
InChIKey: VBIORZIJXWZUBQ-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 723, ALogP 8.81, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: WNYZARSRUFPDOY-CSMDKSQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 596.84, ALogP 7.72, HBA 3, HBD 2, PSA 68.44, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: WKQXWAJEKDBIEK-IEXYTZDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 622.88, ALogP 8.25, HBA 3, HBD 2, PSA 68.44, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccncc3)CC2)c1
InChIKey: GLXJPWAPWKWSRZ-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 637.89, ALogP 8.03, HBA 4, HBD 2, PSA 81.33, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N3CCOCC3)CC2)c1
InChIKey: MUIOMNHOLFGIGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 631.89, ALogP 4.96, HBA 6, HBD 1, PSA 72.12, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N(C)C)CC2)c1
InChIKey: VPZCRWKFXSQLLK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 589.85, ALogP 5.19, HBA 5, HBD 1, PSA 62.89, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: BRRJNHJWPVIHFG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 615.89, ALogP 5.73, HBA 5, HBD 1, PSA 62.89, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: LZTJIOCSZOVTNG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 601.86, ALogP 5.68, HBA 5, HBD 1, PSA 62.89, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc(C(O)(C(=O)O)C(F)(F)F)ccc1OCc1ccccc1
InChIKey: IYVFVGMFARXLQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in a cell-free assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 578.01, ALogP 6.81, HBA 6, HBD 2, PSA 88.88, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: ZJXSNZWMBZUOTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 629.87, ALogP 5.37, HBA 6, HBD 1, PSA 79.96, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C(=O)N3CCCC3)CC2)c1
InChIKey: DVDTYQUTDJGBKU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 601.86, ALogP 6.32, HBA 4, HBD 1, PSA 62.89, QED 0.36
Compound (SMILES): CC(=O)NC1CCN(C(=O)CN2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)C1
InChIKey: QCAGIUOTTHOACE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 672.94, ALogP 4.84, HBA 6, HBD 2, PSA 91.99, QED 0.34
Compound (SMILES): CC(=O)N1CCN(CC(O)CN2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIKey: WDDRUCUWAOFJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 688.98, ALogP 4.63, HBA 7, HBD 2, PSA 86.36, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1
InChIKey: AGZBTOKWUUPEBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 646.95, ALogP 4.37, HBA 7, HBD 3, PSA 78.08, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(N3CCOCC3)CC2)c1
InChIKey: SJGUSHZGMIQWAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.86, ALogP 6.28, HBA 5, HBD 1, PSA 51.81, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CNC(=O)N3CCOCC3)CC2)c1
InChIKey: NFAQAKZFRDPVRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 645.91, ALogP 6.24, HBA 5, HBD 2, PSA 80.91, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CC(=O)N3CCOCC3)CC2)c1
InChIKey: KOUUYMUXBVMCCB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 630.9, ALogP 6.45, HBA 5, HBD 1, PSA 68.88, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIKey: ULUYZUAQIFOWDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 630.86, ALogP 5.7, HBA 6, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIKey: NDUYMDVQDJTRFL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 616.87, ALogP 6.06, HBA 5, HBD 1, PSA 68.88, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCCC(O)C3)CC2)c1
InChIKey: PTNVYXQJHUWHKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.9, ALogP 6.18, HBA 5, HBD 2, PSA 79.88, QED 0.33
Compound (SMILES): COC1CCN(C(=O)C2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)C1
InChIKey: XNWCMYDECGZYSI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 630.9, ALogP 6.45, HBA 5, HBD 1, PSA 68.88, QED 0.31
Compound (SMILES): COC1CCN(C(=O)C2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIKey: MEWSGCMVRSEDNY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 644.93, ALogP 6.84, HBA 5, HBD 1, PSA 68.88, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCOCC3)C(C)C2)c1
InChIKey: ATYOFXVORANGGC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 630.9, ALogP 6.3, HBA 5, HBD 1, PSA 68.88, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(OCC(=O)N3CCOCC3)CC2)c1
InChIKey: MYSZXEOULDVMAC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 646.9, ALogP 5.83, HBA 6, HBD 1, PSA 78.11, QED 0.32
Compound (SMILES): CCN(CC)CCOC1CCN(CCc2c(-c3cc(C)cc(C)c3)[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc23)CC1
InChIKey: GGPQGRBMWCVKSK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.93, ALogP 7.31, HBA 5, HBD 1, PSA 51.81, QED 0.23
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CUFIFISAHIJUMT-JRVVOHRXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.44, ALogP 6.66, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1CC(N2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)=CC1=O
InChIKey: ADVMQYYUVBVGSB-OGINWGRTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 515.47, ALogP 6.9, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)C(O)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZJWBQCXHIYFPJZ-LNESHUDWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 517.44, ALogP 5.63, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CCCCCC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PAVYSSGJRYCIIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.47, ALogP 2.71, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): CC(C)CC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: FXEVKFYZRMILMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.44, ALogP 2.17, HBA 4, HBD 2, PSA 81.08, QED 0.71
Compound (SMILES): CCCC(C)C(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: MPNDQUDYRDDDQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.47, ALogP 2.56, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2ccccc2)cc1
InChIKey: JVPGVILOMSPMMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.46, ALogP 2.37, HBA 4, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(I)c2)cc1
InChIKey: KDVFFCPULSQTQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.36, ALogP 2.97, HBA 4, HBD 2, PSA 81.08, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(Br)c2)cc1
InChIKey: MMKYRZFPISEJKE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.36, ALogP 3.13, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(OC(F)(F)F)c2)cc1
InChIKey: XXHJUODZNGBFDI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 466.46, ALogP 3.27, HBA 5, HBD 2, PSA 90.31, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(F)c2)cc1
InChIKey: XZXVFMOGPSLDSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.45, ALogP 2.51, HBA 4, HBD 2, PSA 81.08, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: UCAFZBFLCPWPLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.46, ALogP 3.39, HBA 4, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(Cl)c2)cc1
InChIKey: HVIXFTUMIDKUHX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.91, ALogP 3.02, HBA 4, HBD 2, PSA 81.08, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(CCC3CC3)c2)cc1
InChIKey: XLNWBWPZQPLJPS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.08, QED 0.52
Compound (SMILES): CC(CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1)Cc1cccc(CCc2ccccc2)c1
InChIKey: FXVFVYZJBYZZOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.64, ALogP 5.43, HBA 3, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2ccccc2)cc1
InChIKey: JVPGVILOMSPMMY-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.46, ALogP 2.37, HBA 4, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(Br)c2)cc1
InChIKey: MMKYRZFPISEJKE-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.36, ALogP 3.13, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(I)c2)cc1
InChIKey: KDVFFCPULSQTQN-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.36, ALogP 2.97, HBA 4, HBD 2, PSA 81.08, QED 0.51
Compound (SMILES): CCCCCC(O)CCCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: XZWDACYVXIULCX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.5, ALogP 3.1, HBA 4, HBD 2, PSA 81.08, QED 0.55
Compound (SMILES): CCCC1(C(O)CCCN2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: GYHBPHCXBLFDHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human prostaglandin EP2 receptor
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.54, ALogP 3.49, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: IBRGBURIIAWWKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.47, ALogP 3.52, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CN(C)c1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCOCC3)c2n1
InChIKey: IYGBYFCBJQWYSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 427.55, ALogP 1.86, HBA 7, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2c1
InChIKey: NTVPQJZVGIVDJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.48, ALogP 4.12, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCOCC3)c2c1
InChIKey: TXZJFGWULOAGLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.52, ALogP 2.4, HBA 6, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: VRAAPPPBWYVIIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.48, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)c1cn(CCN2CCOCC2)c2ccccc2c1=O
InChIKey: JJGFVBTZCMHDAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.52, ALogP 2.79, HBA 5, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): Nc1ccc2c(=O)cc(C(=O)NC3CCCCC3)n(Cc3ccccc3)c2n1
InChIKey: SFVSRGOJALMAOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.46, ALogP 3.09, HBA 5, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1C1CCCCC1
InChIKey: VZTNOHFMVINHMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.46, ALogP 4.86, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3cc(Cl)ccc3c-2nn1C1CCCCC1
InChIKey: KVOQSTYDJIMDAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.9, ALogP 5.51, HBA 4, HBD 0, PSA 39.82, QED 0.46
Compound (SMILES): O=c1c2cn(CCN3CCOCC3)c3ccccc3c-2nn1C1CCCCC1
InChIKey: QSWXXDOVOXZHMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 380.49, ALogP 3.14, HBA 6, HBD 0, PSA 52.29, QED 0.7
Compound (SMILES): O=c1c2cn(CCN3CCOCC3)c3ccccc3c-2nn1-c1ccccc1
InChIKey: RGMAKXWTNHXQNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.44, ALogP 2.62, HBA 6, HBD 0, PSA 52.29, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4cnc5ccccc54)CC3)cc2c1
InChIKey: ZTWRYQYSGZSPLJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4, HBA 4, HBD 1, PSA 63.15, QED 0.59
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: KZCXFPCSRNPGPI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.64, ALogP 6.99, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(C)nc5ccccc54)CC3)cc2c1
InChIKey: CJFMJEUEUPHGHU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.31, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=C(CO)CC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: SRQPDBNJJWQGBP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.65, ALogP 6.9, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCc1nc2ccccc2n1C1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: VFINORKTHQRPLO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.57, HBA 4, HBD 1, PSA 63.15, QED 0.54
Compound (SMILES): CNCC1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: SYCWDKXMBHMKEH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.7, ALogP 7.12, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(CC(C)C)nc5ccccc54)CC3)cc2c1
InChIKey: YOKYFNIZXANDKH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 5.2, HBA 4, HBD 1, PSA 63.15, QED 0.47
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IYAYQXCSVKOJEE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.55, ALogP 5.55, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)cc2c1
InChIKey: PSXMMUKPLDIXTI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.44, ALogP 5.02, HBA 4, HBD 1, PSA 63.15, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(n4c(-c5ccccc5)nc5ccccc54)CC3)cc2c1
InChIKey: ZNSWMXKHYJKZDL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.67, HBA 4, HBD 1, PSA 63.15, QED 0.38
Compound (SMILES): CCc1nc2ccccc2n1C1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-MRXNPFEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): CCc1nc2ccccc2n1[C@H]1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
InChIKey: QVEGWYOUJZKXIV-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.18, HBA 4, HBD 1, PSA 63.15, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cc(F)ccc2C)ccc1C(=O)N1CCC2(C=C(C(=O)O)CC2)Cc2ccccc21
InChIKey: ZQWDFLJKWPBHNX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 528.58, ALogP 5.78, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIKey: DJFOTTYJRUVOFU-MRXNPFEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.31, HBA 3, HBD 1, PSA 53.92, QED 0.58
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIKey: LKDVANPDDHJKRI-MRXNPFEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.82, HBA 3, HBD 1, PSA 53.92, QED 0.54
Compound (SMILES): O=C(O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-LJAQVGFWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: XDDFGNIRQOOEDG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 533, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1
InChIKey: ZMIYHYZENWWFRZ-MRXNPFEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.34, ALogP 4.93, HBA 3, HBD 1, PSA 53.92, QED 0.49
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-PMERELPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: KMQVBYNPAWHQQD-HKBQPEDESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 563.02, ALogP 6.51, HBA 4, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)C1
InChIKey: OPDMNQXBFDZQTH-OAHLLOKOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.44, ALogP 5.07, HBA 4, HBD 1, PSA 63.15, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(c4nnn[nH]4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: MGZGBQUMQMLFIY-PMERELPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.03, ALogP 5.71, HBA 6, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)NS(N)(=O)=O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: NJVFMMBNNJQPPG-PMERELPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 627.09, ALogP 4.36, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): CCc1ccc2[nH]c(C(=O)N3CC[C@@H](n4c(CC)nc5ccccc54)C3)cc2c1
InChIKey: SADOBIBJBVJXKY-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 4.73, HBA 3, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(c4ncc[nH]4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: DZOHITITCCWYRX-YTTGMZPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 571.05, ALogP 6.92, HBA 4, HBD 2, PSA 87.32, QED 0.27
Compound (SMILES): CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3cc(OC)ccc3[nH]2)C1
InChIKey: VTSVIVIZRMTHNK-CQSZACIVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR expressed in CHO cells assessed as calcium flux by aequorin based bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.57, HBA 5, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C4=NCCN4)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: YHIQDROWCNXSMH-YTTGMZPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 573.07, ALogP 6.04, HBA 5, HBD 2, PSA 83.03, QED 0.39
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: UVBQFJQAVCIWKR-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-KDXMTYKHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg-vasopressin from human recombinant vasopressin V2 receptor expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1cc(N)c(Cl)cc1NC(=O)N2
InChIKey: FHVFQSQNAWOJBQ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 372.77, ALogP 2.56, HBA 7, HBD 3, PSA 135.18, QED 0.48
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1cc(Cl)ccc1O
InChIKey: SWFNPENEBHAHEB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): Cc1ccc(C)c(N)c1
InChIKey: VOWZNBNDMFLQGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 121.18, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CCOc1ccc(N)cc1
InChIKey: IMPPGHMHELILKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 137.18, ALogP 1.67, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): COc1ccc(C)cc1N
InChIKey: WXWCDTXEKCVRRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.18, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIKey: JRBJSXQPQWSCCF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.29, ALogP 2.54, HBA 4, HBD 2, PSA 70.5, QED 0.81
Compound (SMILES): Nc1ccc(Oc2ccccc2)cc1
InChIKey: WOYZXEVUWXQVNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 185.23, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIKey: GEUJJEYGSRWXPC-JISBIHODSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: JIAJERGOUFOENU-LNAOLWRRSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Homo sapiens
UniProt: P07998
Assay: Inhibition of RNase A
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 797.35, ALogP -2.29, HBA 20, HBD 9, PSA 398.98, QED 0.08
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)ccc2C1
InChIKey: PACGJHIALGCWJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: JNTZATOMFKWPTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 407.6, ALogP 4.17, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Oc1ccc2c(c1)CC(N(CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: KNYXBOOAPFHWMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.68, ALogP 4.68, HBA 5, HBD 1, PSA 29.95, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)c(O)cc2C1
InChIKey: GNMGTHXPOHHXCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 409.57, ALogP 3.49, HBA 5, HBD 2, PSA 50.18, QED 0.69
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)c(O)cc2C1
InChIKey: BTNRAFHTPKZOBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 437.63, ALogP 4.27, HBA 5, HBD 2, PSA 50.18, QED 0.45