lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: ALXVTDNMLPAWDU-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.57, ALogP 2.28, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIKey: MSJUMFCTQRYFBC-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.63, ALogP 3.38, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(CO)c1ccccc1)C(C)C
InChIKey: QDORALGPZRJYMZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 557.74, ALogP 4.7, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)N(C)C)C(C)C
InChIKey: FQALZLYOTRJARA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.65, ALogP 4.08, HBA 4, HBD 1, PSA 65.12, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIKey: HEQVZMNUPDVZKV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 481.64, ALogP 4.56, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MQECEGKYFAVSKQ-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC1CCCCC1)C(C)C
InChIKey: JDVRYZBTMIOYJB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 535.73, ALogP 5.87, HBA 5, HBD 1, PSA 71.11, QED 0.41
Compound (SMILES): CC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: KBSVDYYKOQPGNT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.7, ALogP 4.9, HBA 6, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): CSc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)cc1
InChIKey: FCAGYEYOXSPEMM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 541.76, ALogP 6.27, HBA 6, HBD 1, PSA 71.11, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: JINMJMRQNUSOIK-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Cc1ccc(Cl)c(OC2(CCN3CCC(n4c(O)nc5ccccc54)CC3)CCCCC2)c1
InChIKey: MKACZIXYZBAILC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 468.04, ALogP 6.51, HBA 5, HBD 1, PSA 50.52, QED 0.45
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: CNISADGWAXQKOC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 563.66, ALogP 6.57, HBA 5, HBD 1, PSA 71.11, QED 0.39
Compound (SMILES): CC(C)(Nc1ccccc1Oc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: XXUNGTTWGJQVKU-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 544.7, ALogP 4.24, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NCCN(C(C)C)C(C)C)cc1
InChIKey: XLVCWURNHACJLI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 557.74, ALogP 5.18, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): CC(C)(Oc1cccc(-c2ccccc2)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MQECEGKYFAVSKQ-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OCc1ccccc1)C(C)C
InChIKey: YIRPXDXDTLSTJD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.71, ALogP 5.74, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): CC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIKey: RJFXQJUFBZNFJI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 541.74, ALogP 5.73, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CC(=O)C(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIKey: YZNDAQVUGOIYLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.75, ALogP 5.3, HBA 5, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(C=O)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: RHBWUBIPEDYYLY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 523.67, ALogP 5.36, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: CTXVGGUZZFAQMB-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Cc1ccc(Cl)c(OCCCN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: RLXSIHFFYALFRG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.92, ALogP 4.81, HBA 5, HBD 1, PSA 50.52, QED 0.6
Compound (SMILES): CCc1nc2n(c1C(=O)N(CCC(F)(F)F)Cc1ccc(Cl)cc1)CCN2c1c(C)cc(C)cc1C
InChIKey: DUMBFQIXBWMFNM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.01, ALogP 6.77, HBA 4, HBD 0, PSA 41.37, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)N(C)C)C(C)C
InChIKey: BOIVLFUUNQDGFV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 566.74, ALogP 4.4, HBA 6, HBD 1, PSA 91.42, QED 0.43
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)Cc1ccccc1)C(C)C
InChIKey: GGJPQQMUVJRQGK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.71, ALogP 5.17, HBA 4, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: KPKIIICWHMMZAB-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.03, ALogP 3.06, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CC(C)(Oc1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: YDXOCMSAXGPCJQ-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)CCc1ccccc1)C(C)C
InChIKey: WYJGTOWLSHKYOK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.74, ALogP 5.56, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: DYUAPFJDQQPNBG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.6, ALogP 5.57, HBA 4, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CCCN(Cc1ccc(Cl)cc1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: HZQNPHFDBHQWJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.04, ALogP 6.23, HBA 4, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): CC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: PQLFOYJTEWVCHN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.61, ALogP 3.95, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(=O)NC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIKey: PTGRSBSVVVIGNU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 584.76, ALogP 4.8, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCCN(Cc1cccc(F)c1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: VDTPIVJQXOLAKU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.59, ALogP 5.71, HBA 4, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: CTXVGGUZZFAQMB-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Cc1ccc(Cl)c(OC[C@@H](O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: OGMDLMRPSNGPOD-KRWDZBQOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.92, ALogP 3.78, HBA 6, HBD 2, PSA 70.75, QED 0.64
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3cccc(F)c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: WDFDGFCIBCYBLV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 513.65, ALogP 5.69, HBA 5, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)NC(C)(C)C)C(C)C
InChIKey: ZLOWNOKYIUPHPZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 508.71, ALogP 4.91, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1
InChIKey: YLHALWMQFXSNLR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.72, ALogP 5.51, HBA 6, HBD 2, PSA 100.21, QED 0.43
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: KPKIIICWHMMZAB-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 488.03, ALogP 3.06, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CC(C)(Oc1ccccc1-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: YDXOCMSAXGPCJQ-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: ZAOPBCHLHBOUPR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 509.69, ALogP 5.33, HBA 5, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C
InChIKey: GZPWLMJSXBRCDW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 520.67, ALogP 4.84, HBA 6, HBD 1, PSA 94.9, QED 0.48
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)Cc1ccccc1F)C(C)C
InChIKey: YKHUVGGKDQRUNT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 545.7, ALogP 5.31, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCCC(O)(c2ccccc2)C1
InChIKey: CMZFRWLURZZDEI-ALLRNTDFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.64, ALogP 2.13, HBA 5, HBD 3, PSA 94.14, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccccc1
InChIKey: IQVKAUXAHSSPOG-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)CCCc1ccccc1)C(C)C
InChIKey: HKNJDOKSAZDWKC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 555.76, ALogP 5.95, HBA 4, HBD 1, PSA 61.88, QED 0.28
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: UFELWBFUKQPNAU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 540.66, ALogP 5.46, HBA 7, HBD 1, PSA 114.25, QED 0.33
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)S(=O)(=O)c1ccccc1)C(C)C
InChIKey: SHVDIURLQZQXJA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.75, ALogP 4.99, HBA 6, HBD 1, PSA 96.02, QED 0.36
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)S(=O)(=O)Cc1ccccc1)C(C)C
InChIKey: UUARZGDHGBOXLA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 1, PSA 96.02, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccccc1
InChIKey: IQVKAUXAHSSPOG-OAQYLSRUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(C)c1ccc(OC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1
InChIKey: AVIXBFZEMMRRMZ-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.66, ALogP 3.53, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)c1ccccc1)C(C)C
InChIKey: UJJFSRCWZSHMHD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.68, ALogP 5.24, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): CCc1nc2n(c1C(=O)N(CCC1CC1)CCC(F)(F)F)CCN2c1c(C)cc(C)cc1C
InChIKey: ZAKLRUGAEMFPTQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.56, ALogP 5.72, HBA 4, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): CCc1nc2n(c1C(=O)NN1CCOCC1)CCN2c1c(C)cc(C)cc1C
InChIKey: IXTDCAHBZYYLGO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 2.5, HBA 6, HBD 1, PSA 62.63, QED 0.88
Compound (SMILES): CCc1nc2n(c1C(=O)Nc1ccccc1)CCN2c1c(C)cc(C)cc1C
InChIKey: VPVMFDOUFLURLY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 4.77, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCCC(O)(c2ccccc2)C1
InChIKey: CMZFRWLURZZDEI-RXVAYIKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.64, ALogP 2.13, HBA 5, HBD 3, PSA 94.14, QED 0.46
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: FQKFCSCEGXBUGR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 530.11, ALogP 6.2, HBA 5, HBD 1, PSA 71.11, QED 0.44
Compound (SMILES): CCCN(CCC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: AZOQHJDSUKZHKB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.59, ALogP 5.17, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CC(C)NCCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIKey: UICMGYPFRIZNED-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.61, ALogP 4.21, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1
InChIKey: INYBXIQUYWHWTN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 525.69, ALogP 5.56, HBA 6, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: KCHDLEICCBEDMW-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 3.43, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: MDCJHLUPHKBLLO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CO[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DOVSMOALZRRPAR-VSGBNLITSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IOSMSZSIGNYMDR-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1ccc(C(C)C)cc1Br
InChIKey: QTJUZGAGHIRZOE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.4, ALogP 5.9, HBA 4, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccc(Cl)c(OC(C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C2CCCCC2)c1
InChIKey: WUADNUGCSVGPSQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 498.07, ALogP 5.73, HBA 6, HBD 2, PSA 70.75, QED 0.44
Compound (SMILES): Cc1ccc(COc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: CTKYBSXOAQSROD-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.67, ALogP 4.15, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Cc1cc(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)ccc1F
InChIKey: CZHFNLNKFXGHMX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: JRFQTIHUIBASJA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.56, ALogP 5.09, HBA 7, HBD 1, PSA 93.66, QED 0.38
Compound (SMILES): CCc1nc2n(c1C(=O)N(Cc1ccccc1)Cc1ccccc1)CCN2c1c(C)cc(C)cc1C
InChIKey: VFRKOGIUMXVEER-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 6.37, HBA 4, HBD 0, PSA 41.37, QED 0.31
Compound (SMILES): Cc1ccc(Cl)c(OC[C@H](O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: OGMDLMRPSNGPOD-QGZVFWFLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.92, ALogP 3.78, HBA 6, HBD 2, PSA 70.75, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CS[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DXQFKXOLUSNFPJ-VSGBNLITSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.63, ALogP 6.29, HBA 4, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): CC(C)(Oc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: XMVGCUFAWKLZGS-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): Cc1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: AGLOLGURRWOWKK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.56, ALogP 5.18, HBA 5, HBD 1, PSA 50.52, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c(OC(CC(C)C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: VYTBQMRFXSJOGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.03, ALogP 5.2, HBA 6, HBD 2, PSA 70.75, QED 0.47
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(C)cc1Cl
InChIKey: WEIUREJHVLHMCS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.92, ALogP 5.28, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: HCGZGYHYCJXPPT-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.57, ALogP 2.55, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1
InChIKey: YWTBRUWAKINYSN-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.63, ALogP 1.97, HBA 5, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IOSMSZSIGNYMDR-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): CCc1nc2n(c1C(=O)NN1CCN(C(C)=O)CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: UWMPUDKREUBZFT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 2.33, HBA 6, HBD 1, PSA 73.71, QED 0.82
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(Cl)cc1Cl
InChIKey: QJCRQWBPHVPRMU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.34, ALogP 5.63, HBA 4, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IXLBNNWOEPBRCN-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.64, ALogP 3.84, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): Cc1ccc(COc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: CTKYBSXOAQSROD-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.67, ALogP 4.15, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CC(C)(Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: DBRAKQITJSFPLY-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.6, ALogP 2.44, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): CCc1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: RFYTZXRMMNQKBP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.58, ALogP 5.43, HBA 5, HBD 1, PSA 50.52, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(Cl)c(OC(Cc2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: FBQUGLKXRXJVGZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.05, ALogP 5.39, HBA 6, HBD 2, PSA 70.75, QED 0.34
Compound (SMILES): Cc1ccc(N)cc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: FWUYYBWBYUCJNY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.57, ALogP 4.76, HBA 6, HBD 2, PSA 76.54, QED 0.54
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIKey: MSJUMFCTQRYFBC-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.38, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: IYTKHYOKBNGDHJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.62, ALogP 5.62, HBA 4, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): Cc1ccc(Cl)c(OC(C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: TXNHLEQUNFKGIN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.95, ALogP 4.17, HBA 6, HBD 2, PSA 70.75, QED 0.61
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1Br
InChIKey: DMIVTUFERVONDU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.43, ALogP 5.24, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N(c1ccccc1)c1ccccc1
InChIKey: NHKFTDHGZFSUSG-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.62, ALogP 3.98, HBA 4, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(CN3CCC(n4c(O)nc5ccccc54)CC3)n3ccnc3)CCCCC2)c1
InChIKey: AFEMFTNPESLYFE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 534.1, ALogP 6.56, HBA 7, HBD 1, PSA 68.34, QED 0.29
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1ccccc1C(F)(F)F
InChIKey: YZMDJCYFVDZWAD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.53, ALogP 5.89, HBA 5, HBD 1, PSA 50.52, QED 0.48
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1Cl
InChIKey: ISWGQSMCQLCDFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.98, ALogP 5.13, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): Cc1ccc(Cl)c(OC(c2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: DDUYHDSZXXYGIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.02, ALogP 5.52, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): Cc1ccc(C)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: JRSDTDHTWWDFQP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.59, ALogP 5.49, HBA 5, HBD 1, PSA 50.52, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IXLBNNWOEPBRCN-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 516.64, ALogP 3.84, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccccc1-c1ccccc1
InChIKey: CZJICIAHESJEFG-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(C)cc1Br
InChIKey: VUGGREOGOSQFSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 499.38, ALogP 5.39, HBA 4, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): CCC(Oc1cc(C)ccc1Cl)C(O)CN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: QQKDFOMOMVSUHG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.98, ALogP 4.56, HBA 6, HBD 2, PSA 70.75, QED 0.56
Compound (SMILES): CC(C)c1cccc(OC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c1
InChIKey: PDSAFCAUZCVYEJ-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.66, ALogP 3.53, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N(c1ccccc1)c1ccccc1
InChIKey: NHKFTDHGZFSUSG-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.62, ALogP 3.98, HBA 4, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): CCc1nc2n(c1C(=O)NN1CCN(c3ccccc3F)CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: IERYICVNLAWODN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.6, ALogP 4.13, HBA 6, HBD 1, PSA 56.64, QED 0.6
Compound (SMILES): CC(C)c1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: DCYSPNIVUPHBEY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.61, ALogP 6, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 6553 nM (pChEMBL 5.179999828338623)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCc1nc2n(c1C(=O)NN1CCNCC1)CCN2c1c(C)cc(C)cc1C
InChIKey: YKROORXKXCHMIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.07, HBA 6, HBD 2, PSA 65.43, QED 0.85
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccccc1-c1ccccc1
InChIKey: CZJICIAHESJEFG-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.6, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): COc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ROFZYAIHNKKOTB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458, ALogP 5.53, HBA 6, HBD 1, PSA 59.75, QED 0.48
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(Cl)cc1Cl
InChIKey: SJLZQMRSCAOZGH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.4, ALogP 5.47, HBA 4, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCC1
InChIKey: VGOMXJZWUGBMKL-GTKRZRNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration in guinea-pig ileum assay
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 790.96, ALogP 3.07, HBA 8, HBD 8, PSA 225.97, QED 0.08
Compound (SMILES): CC(C)c1cccc(OC(C)(C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c1
InChIKey: PDSAFCAUZCVYEJ-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.66, ALogP 3.53, HBA 5, HBD 2, PSA 79.9, QED 0.44