lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCC(C(=O)O)CC4)n3)cccc2s1
InChIKey: MJYMGQJLWSXFQV-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 capsaicin induced calcium influx
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 557.55, ALogP 5.82, HBA 8, HBD 2, PSA 117.54, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4)n3)cccc2s1
InChIKey: FBEHEARSDMGXQX-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 capsaicin induced calcium influx
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 507.5, ALogP 6.58, HBA 7, HBD 1, PSA 89.89, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCN(C(=O)OC(C)(C)C)CC4)n3)cccc2s1
InChIKey: CMZKNMDGKXXRFF-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 capsaicin induced calcium influx
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 611.65, ALogP 7.55, HBA 8, HBD 1, PSA 106.54, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCNCC4)n3)cccc2s1
InChIKey: SSQBQOWLNNLZPE-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 capsaicin induced calcium influx
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.53, ALogP 5.9, HBA 7, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: JHEUFKXLXSJPHC-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 capsaicin induced calcium influx
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 567.64, ALogP 7.27, HBA 7, HBD 1, PSA 80.24, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: YDGNVGIUDZRDSY-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 capsaicin induced calcium influx
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.65, ALogP 7.36, HBA 7, HBD 1, PSA 80.24, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cccc2s1
InChIKey: UODJHRPPSQRSAT-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 capsaicin induced calcium influx
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 614.65, ALogP 6.58, HBA 9, HBD 1, PSA 109.78, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: AZNDFKDZAYQQPA-YAALIPEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: UQLRUFPUFOVIIF-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 capsaicin induced calcium influx
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.64, ALogP 6.3, HBA 8, HBD 1, PSA 83.48, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4CC(C)C)n3)cccc2s1
InChIKey: OYFNKNKHBNWRMV-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 capsaicin induced calcium influx
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 598.69, ALogP 7.45, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCN(CC(C)C)C4)n3)cccc2s1
InChIKey: CGFALRMOMFBRRO-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 capsaicin induced calcium influx
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.69, ALogP 7.3, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: WWYOJWMTSUQDTO-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 capsaicin induced calcium influx
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 598.69, ALogP 7.3, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4ccccn4)n3)cccc2s1
InChIKey: VBIIEQVIPARGDE-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 capsaicin induced calcium influx
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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(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 capsaicin induced calcium influx
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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 capsaicin induced calcium influx
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
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 capsaicin induced calcium influx
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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 capsaicin induced calcium influx
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 656.9, ALogP 7.36, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): O=C(c1ccccc1)C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: HXHJFTSDJKJYRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.33, ALogP 4.93, HBA 2, HBD 2, PSA 74.6, QED 0.45
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 708.97, ALogP 8.42, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): COCn1cc(C(O)(C(=O)O)C(F)(F)F)c2cc(OCCc3sc(-c4ccc(Cl)cc4)nc3C)ccc21
InChIKey: VPFGNADKKJKVEG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 554.97, ALogP 5.79, HBA 7, HBD 2, PSA 93.81, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1ccc2c(c1)c(C(O)(C(=O)O)C(F)(F)F)cn2COCC[Si](C)(C)C
InChIKey: SNCCLXGFWUSVQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 641.18
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 680.92, ALogP 7.64, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1ccc2c(c1)c(C(O)(C(=O)O)C(F)(F)F)cn2Cc1ccccc1
InChIKey: ZBOGIGWGXQVSPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 601.05, ALogP 7.23, HBA 6, HBD 2, PSA 84.58, QED 0.19
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 723, ALogP 8.81, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): C[C@@H](O[C@@H]1CN(C=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HPCQUEPOWDHXQR-ZUSMLRIVSA-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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 449.37, ALogP 5.57, HBA 2, HBD 0, PSA 29.54, QED 0.44
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 596.84, ALogP 7.72, HBA 3, HBD 2, PSA 68.44, QED 0.23
Compound (SMILES): CC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: FDLMXQUTNNMCCC-CAYVGHNUSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 445.4, ALogP 5.82, HBA 2, HBD 0, PSA 29.54, QED 0.56
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.88, ALogP 8.25, HBA 3, HBD 2, PSA 68.44, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cccc(C(O)(C(=O)O)C(F)(F)F)c1
InChIKey: NDSBDYWZWQXNNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 471.88, ALogP 5.23, HBA 5, HBD 2, PSA 79.65, QED 0.49
Compound (SMILES): CC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: ZPMLBLGAJAKNQE-OITMNORJSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 463.39, ALogP 5.96, HBA 2, HBD 0, PSA 29.54, QED 0.52
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 637.89, ALogP 8.03, HBA 4, HBD 2, PSA 81.33, QED 0.22
Compound (SMILES): CCC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: FMABFMLLPROUJK-CAYVGHNUSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 477.42, ALogP 6.35, HBA 2, HBD 0, PSA 29.54, QED 0.47
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 631.89, ALogP 4.96, HBA 6, HBD 1, PSA 72.12, QED 0.38
Compound (SMILES): CC(C)C(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: YOAWUGWNCOBDAL-PUCZYUMASA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 491.45, ALogP 6.59, HBA 2, HBD 0, PSA 29.54, QED 0.44
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 615.89, ALogP 5.73, HBA 5, HBD 1, PSA 62.89, QED 0.35
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YFWVRWCNZPZNDI-GQWLDOHISA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 487.48, ALogP 6.84, HBA 2, HBD 0, PSA 29.54, QED 0.44
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
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 expressed in Sf9 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 629.87, ALogP 5.37, HBA 6, HBD 1, PSA 79.96, QED 0.34
Compound (SMILES): CC(=O)N1CCC(C(=O)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
InChIKey: GTJAXMPCMWVBOY-VFRFXQOFSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 574.54, ALogP 6.19, HBA 3, HBD 0, PSA 49.85, QED 0.4
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 672.94, ALogP 4.84, HBA 6, HBD 2, PSA 91.99, QED 0.34
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WAPJPHDEEIUMOL-WBBCYVCWSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 546.48, ALogP 5.56, HBA 3, HBD 0, PSA 49.85, QED 0.46
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 688.98, ALogP 4.63, HBA 7, HBD 2, PSA 86.36, QED 0.32
Compound (SMILES): COc1ccc(COc2ccc(C(O)(C(=O)O)C(F)(F)F)cc2OCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1
InChIKey: XNFFOPXGGIYDLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 608.03, ALogP 6.82, HBA 7, HBD 2, PSA 98.11, QED 0.19
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), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp from rat GnRH receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 646.95, ALogP 4.37, HBA 7, HBD 3, PSA 78.08, QED 0.3
Compound (SMILES): Cc1cnc(C(=O)N2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)cn1
InChIKey: DJRYUPGFAHJFKZ-LDLFBNOTSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 541.47, ALogP 6.35, HBA 4, HBD 0, PSA 55.32, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc(C(O)(C(=O)O)C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: MTKUIVNNVXTHOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 596, ALogP 6.95, HBA 6, HBD 2, PSA 88.88, QED 0.19
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 588.86, ALogP 6.28, HBA 5, HBD 1, PSA 51.81, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc(C(O)(C(=O)O)C(F)(F)F)ccc1OCc1ccncc1
InChIKey: PITUWIXTRWKEDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 579, ALogP 6.2, HBA 7, HBD 2, PSA 101.77, QED 0.23
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)[C@@H]2COC(=O)N2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NRUUBRQFPMIHOI-PYSHFNSBSA-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 534.43, ALogP 5.04, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCOc1cc(C(O)(C(=O)O)C(F)(F)F)ccc1OCCc1ccccc1
InChIKey: XNNIOBJKRYGVIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 592.04, ALogP 6.85, HBA 6, HBD 2, PSA 88.88, QED 0.2
Compound (SMILES): CCCCCOc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1OCCc1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: NPPRUHOPMCRSHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Sf9 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 558.02, ALogP 6.8, HBA 6, HBD 2, PSA 88.88, QED 0.24
Compound (SMILES): CNC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: YZIXWJUXWVWKFY-ZUSMLRIVSA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 478.41, ALogP 5.75, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)N(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZADBRRWPUCQOJX-CAYVGHNUSA-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 492.44, ALogP 6.09, HBA 2, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZNOFAJPWNNWZQC-URZJWIJPSA-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 516.48, ALogP 5.72, HBA 3, HBD 0, PSA 42.01, QED 0.49
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 645.91, ALogP 6.24, HBA 5, HBD 2, PSA 80.91, QED 0.3
Compound (SMILES): CCNC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: NPNMRLNCRCLSLB-CAYVGHNUSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 492.44, ALogP 6.14, HBA 2, HBD 1, PSA 41.57, QED 0.51
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 630.9, ALogP 6.45, HBA 5, HBD 1, PSA 68.88, QED 0.31
Compound (SMILES): CC(C)NC(=O)N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: KOEGRIPAKURRCQ-PUCZYUMASA-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 506.46, ALogP 6.53, HBA 2, HBD 1, PSA 41.57, QED 0.47
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 616.87, ALogP 6.06, HBA 5, HBD 1, PSA 68.88, QED 0.35
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IVTXMVOXEXNZPJ-PUCZYUMASA-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 520.49, ALogP 6.92, HBA 2, HBD 1, PSA 41.57, QED 0.45
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 630.9, ALogP 6.18, HBA 5, HBD 2, PSA 79.88, QED 0.33
Compound (SMILES): CC(=O)N1CCN(C(=O)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
InChIKey: NBMRLKJWYTZCGO-QQTNTEGQSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.53, ALogP 5.69, HBA 3, HBD 0, PSA 53.09, QED 0.44
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 644.93, ALogP 6.84, HBA 5, HBD 1, PSA 68.88, QED 0.29
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTTMGUACDYUDCN-PUCZYUMASA-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 639.49, ALogP 6.66, HBA 5, HBD 0, PSA 63.49, QED 0.3
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 646.9, ALogP 5.83, HBA 6, HBD 1, PSA 78.11, QED 0.32
Compound (SMILES): C[C@@H](O[C@@H]1CN(C(=O)NCc2cn[nH]n2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LQPLOBIHGCTPJW-HBUDHLSFSA-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 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 545.46, ALogP 5.44, HBA 4, HBD 2, PSA 83.14, QED 0.4
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZOZMJQQTJQLNGG-AIYSXCBHSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 483.45, ALogP 6.52, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIKey: NUHHRKQXRNBHCA-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha-4-beta-2 nAChR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.44, ALogP 2.17, HBA 2, HBD 0, PSA 12.47, QED 0.79
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: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to NK2 receptor
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 501.44, ALogP 6.66, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1=C(N2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CCC1=O
InChIKey: BVHJWOSUNVNWPB-OECQAKIHSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 515.47, ALogP 7.05, HBA 3, HBD 0, PSA 29.54, QED 0.4
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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 515.47, ALogP 6.9, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CC1CC(=O)C=C1N1C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIKey: JUIIIRFUCKWYSB-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 = 0.11 nM (pChEMBL 9.960000038146973)
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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.44, ALogP 5.63, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)OC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LHLNCLYRSZVJQH-HBUDHLSFSA-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 503.41, ALogP 5.85, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)N(C)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DGBAJNCOLJSECV-YKAGIRRDSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 516.46, ALogP 5.76, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)C(C)(C)CC2)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SONMMNBUJANHDU-GAZXMLTASA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 525.53, ALogP 7.54, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)CC(C)(C)C2)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GCQVWMNNZJCRKP-HCOMASKESA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 525.53, ALogP 7.54, HBA 3, HBD 0, PSA 29.54, QED 0.38
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 6290 nM (pChEMBL 5.199999809265137)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 5690 nM (pChEMBL 5.25)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 8340 nM (pChEMBL 5.079999923706055)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
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: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.54, ALogP 3.49, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): C/C(CC(=O)c1ccc(Cl)c(Cl)c1)=N\NC(=S)NCCNc1ccnc2cc(Cl)ccc12
InChIKey: AAKWBPVWMKFRNF-VFLNYLIXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum W2 recombinant falcipain-2 activity
Measurement: IC50 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.86, ALogP 5.72, HBA 5, HBD 3, PSA 78.41, QED 0.12
Compound (SMILES): C/C(CC(=O)c1ccc(Cl)c(Cl)c1)=N\NC(=S)NCCCNc1ccnc2cc(Cl)ccc12
InChIKey: UNOGBRNREWLZOM-AMVVHIIESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum W2 recombinant falcipain-2 activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.89, ALogP 6.11, HBA 5, HBD 3, PSA 78.41, QED 0.1
Compound (SMILES): C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCNc1ccnc2cc(Cl)ccc12
InChIKey: NDOKNYSYJIVQJY-CCVNUDIWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum W2 recombinant falcipain-2 activity
Measurement: IC50 = 12932 nM (pChEMBL 4.889999866485596)
Descriptors: MW 518.87, ALogP 5.18, HBA 5, HBD 3, PSA 78.41, QED 0.13
Compound (SMILES): C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCCNc1ccnc2cc(Cl)ccc12
InChIKey: USLBBTJSNCNHAB-WKULSOCRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum W2 recombinant falcipain-2 activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.9, ALogP 5.57, HBA 5, HBD 3, PSA 78.41, QED 0.11
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: IBRGBURIIAWWKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.48, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.68