lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CPQDJVJPRAAAAO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.94, ALogP 4.69, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: MYGHHCVTMJHSJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.93, ALogP 4.63, HBA 3, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIKey: IKNJTXAWVYBBNQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.98, ALogP 5.21, HBA 4, HBD 0, PSA 49.33, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)o2)cc1
InChIKey: LPGIRLKYYQOUFT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3691 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.56, ALogP 4.1, HBA 8, HBD 0, PSA 97.48, QED 0.42
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: ZBFUYUUMMRIKBT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc2n1
InChIKey: NDITZTQINKQMSZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 0, PSA 62.22, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: WUXPKZJKAXKBRE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc(-n3cccc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: WMPZIOMESYYVBA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.57, ALogP 4.83, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): O=C1N(Cc2noc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: HLFQPSGVVPNMFX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.51, ALogP 4.18, HBA 6, HBD 0, PSA 75.36, QED 0.49
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3o1)CC2
InChIKey: QKSFTCQNZKTOMM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 1, PSA 65.37, QED 0.53
Compound (SMILES): Cn1ccc2c(CN3C(=O)CCCC34CCN(c3cnc5ccccc5n3)CC4)cccc21
InChIKey: ITYCFGYDQTYTHU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.56, ALogP 4.67, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-n3ccnn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: XVGFXAQGBMEMLN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2
InChIKey: FAHIANPLXOTJJI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UQDZEOCEKHULPR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(N2CCC3(CCCN(Cc4ccccc4)C3=O)CC2)nc2ccccc21
InChIKey: JZIQDXKUSQEYLS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 3.98, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2
InChIKey: UDEVJXZAPAEOER-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 430.58, ALogP 5.19, HBA 4, HBD 1, PSA 52.23, QED 0.49
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: SZSBNPBHAYWCJQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc3cnccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RPVVAVOLOVQNCK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): O=C1N(Cc2ccnc(N3CCOCC3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: STTVZTQRVDUOOY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.59, ALogP 3.27, HBA 7, HBD 0, PSA 74.69, QED 0.58
Compound (SMILES): O=C1N(Cc2c[nH]c3ncccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PLYROBNEDAWALN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C1N(Cc2cccc(-c3ccncc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VUJVFWIORLYYHR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MFNJDWIRSNXGEX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.56, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): O=C1N(Cc2cccc(-c3ncccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWVRYJFYEUMVAB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): O=C1N(Cc2ccccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CAFVMNXQDPJEHB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 387.49, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.69
Compound (SMILES): O=C1N(Cc2ccnc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JTBPCXHLACNRFP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccnc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ORBUGKQTLNFKCT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.49, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.69
Compound (SMILES): O=C1N(Cc2cccc(-c3cnccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MANWMDXZWSBIHD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): O=C1N(Cn2nnc3ccccc32)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: IKCOPTGWZOAHLH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.51, ALogP 3.24, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)ccn1
InChIKey: NRCOGRPQXQXDKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.51, ALogP 3.74, HBA 5, HBD 0, PSA 62.22, QED 0.67
Compound (SMILES): Cc1cccc(-c2sc(C)nc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: ZRMPAGQAVPAOQU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.67, ALogP 5.78, HBA 6, HBD 0, PSA 62.22, QED 0.36
Compound (SMILES): O=C1N(Cc2cnc3ccccn23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: HQFDFSMMWMKLLO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.52, ALogP 3.69, HBA 6, HBD 0, PSA 66.63, QED 0.5
Compound (SMILES): Cc1nc2ccccn2c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: IWZSLLMIQLHQLK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 440.55, ALogP 4, HBA 6, HBD 0, PSA 66.63, QED 0.48
Compound (SMILES): O=C1N(Cc2ccnc(Br)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MKVTWIQITPVFGY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.38, ALogP 4.2, HBA 5, HBD 0, PSA 62.22, QED 0.54
Compound (SMILES): Cc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1
InChIKey: DPSCLWDDYMNDKJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.63, ALogP 5.61, HBA 6, HBD 0, PSA 62.22, QED 0.36
Compound (SMILES): CC(c1c[nH]c2ccccc12)N1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: ZGQADBVTSAWJDD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 439.56, ALogP 5.08, HBA 4, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): O=C1N(Cc2cccc3nonc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PJWQHKSCRITWEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.5, ALogP 3.58, HBA 7, HBD 0, PSA 88.25, QED 0.49
Compound (SMILES): N=CC(CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccn1
InChIKey: YCVAVQDQVKADCD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.54, ALogP 3.67, HBA 6, HBD 1, PSA 86.07, QED 0.63
Compound (SMILES): COCc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: GDPWRMYMKQBVEF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.55, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): O=C1N(Cc2ccc(-n3cncn3)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UAHFHOYJLIYZAC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1nccc3occc13)CC2
InChIKey: ONMLEQWOUFEECV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 5086 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.51, ALogP 4.01, HBA 6, HBD 0, PSA 68.04, QED 0.62
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GDBCAXYOLOFJIR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2ccccc2-n2cccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UQYIQNCOOJDWHN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.56, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): O=C1N(Cc2nccn2Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CKAGIKJBFWRZRK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.59, ALogP 4.28, HBA 6, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): O=C1N(Cc2cc(Cl)cc3c2OCOC3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: TYLLXOJRHHEOEX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 478.98, ALogP 4.56, HBA 6, HBD 0, PSA 67.79, QED 0.55
Compound (SMILES): COc1ccnc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1OC
InChIKey: BTWNHCWHTULPOK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.54, ALogP 3.45, HBA 7, HBD 0, PSA 80.68, QED 0.59
Compound (SMILES): N#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: FZDFMOGKXHZZLB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 411.51, ALogP 3.91, HBA 5, HBD 0, PSA 73.12, QED 0.65
Compound (SMILES): O=C1N(Cc2nccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VDZIHKVKXVEMFV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): N#Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)ccc1F
InChIKey: CXKYRWCBDIEKSR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.5, ALogP 4.05, HBA 5, HBD 0, PSA 73.12, QED 0.63
Compound (SMILES): O=C1N(Cc2ncoc2-c2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVFUJAFYBZRTBG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): O=C1N(Cc2cc(=O)[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MICVVFLJIUYIBY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.55, ALogP 3.88, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)no1
InChIKey: WZSOKZAEGPUOGO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): N#Cc1ccc(F)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: KJPQDADAUUVLKI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.5, ALogP 4.05, HBA 5, HBD 0, PSA 73.12, QED 0.63
Compound (SMILES): O=C1N(Cc2ccc(-c3ncccn3)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ZUIVALNMKCYBTN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): COc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1F
InChIKey: YMDLKPYRQYKYGV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 434.51, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C1N(Cc2cccc(N3CCCC3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: FJXBTRTZLXVHEH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.59, ALogP 4.03, HBA 6, HBD 0, PSA 65.46, QED 0.59
Compound (SMILES): Cc1noc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)n1
InChIKey: YDZDZQBHJHYWCU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1007 nM (pChEMBL 6)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)on1
InChIKey: BLHRBZBPFNAVLB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.48, ALogP 3.34, HBA 6, HBD 0, PSA 75.36, QED 0.68
Compound (SMILES): Cc1cc(C)nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: RNLPJUPBLDTBNY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 415.54, ALogP 4.05, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CNc1c(C=N)cccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: MKRCEDDPNCCGEE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.57, ALogP 4.08, HBA 6, HBD 2, PSA 85.21, QED 0.58
Compound (SMILES): Cn1ncc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21
InChIKey: UPYACEDVQZFZPK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 440.55, ALogP 3.93, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CC(=N)OC(=N)c1ccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)cc1
InChIKey: HMMSJYRHQMLVER-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3138 nM (pChEMBL 5.5)
Descriptors: MW 470.58, ALogP 4.38, HBA 7, HBD 2, PSA 106.26, QED 0.43
Compound (SMILES): O=C1N(Cc2cncn2-c2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: HZWBBUMQVBEVRQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.56, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): COc1cccc(-n2cncc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: PDSZTVUWMRKGKW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3824 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.59, ALogP 4.23, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): COc1ccccc1-n1ccnc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: ZLBNDBYVURHRAL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.59, ALogP 4.23, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc3nsnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVYPQEYTLBZOID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.56, ALogP 4.04, HBA 7, HBD 0, PSA 75.11, QED 0.47
Compound (SMILES): Cc1oc(-c2cscn2)nc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: GGLWIUOBEJAFRV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.59, ALogP 4.46, HBA 8, HBD 0, PSA 88.25, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1
InChIKey: AUAMYQVLPQXWEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.62, ALogP 4.84, HBA 6, HBD 0, PSA 67.15, QED 0.42
Compound (SMILES): Cc1oc(-c2ccoc2)nc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: YIFFQRQHBGUUQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.53, ALogP 4.6, HBA 7, HBD 0, PSA 88.5, QED 0.44
Compound (SMILES): Cc1ncc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2c1OC(C)(C)OC2
InChIKey: YXEGXIRCKPMOAH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 487.6, ALogP 4.39, HBA 7, HBD 0, PSA 80.68, QED 0.54
Compound (SMILES): O=C1N(Cc2cncn2Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: AXQVXRUOOIQUES-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 466.59, ALogP 4.28, HBA 6, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): Cc1nc(-c2ccccc2)oc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: GBLJYPGPQWIJRB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): O=C1N(Cc2cc(F)cc3c2OCOC3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: AANNPRMIRTUEMY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.53, ALogP 4.04, HBA 6, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): O=C1N(Cc2cc3ccccc3[nH]2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: KGQXSIZDLQNUJM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Ki = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): N/N=C(/CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)Nc1ccccc1
InChIKey: NIECQJYDWYPENS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.56, ALogP 3.22, HBA 6, HBD 2, PSA 99.74, QED 0.28
Compound (SMILES): N#Cc1ccccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: YEMIBPIHXJPXFE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.51, ALogP 3.91, HBA 5, HBD 0, PSA 73.12, QED 0.65
Compound (SMILES): Cc1ccc(N)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: MKFWJTCXKSYQBK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.54, ALogP 3.93, HBA 5, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): O=C1N(Cc2cccc3c2CCN3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ORKRWFNKKLIAJK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.55, ALogP 4.01, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): O=C1N(Cc2cc(-n3cccn3)ccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: WQLGTLQORWJXLK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)cc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: BETCEEBWLSLULS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.58, ALogP 3.93, HBA 7, HBD 0, PSA 80.04, QED 0.45
Compound (SMILES): N=C(CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N
InChIKey: ZLOPZXCPZADDAN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 99.2, QED 0.49
Compound (SMILES): Cn1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc21
InChIKey: NEMITPZPAUHBCI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3cc(Cl)ccc3o1)CC2
InChIKey: VDNLUZHGEVTZNA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.95, ALogP 5.37, HBA 4, HBD 1, PSA 65.37, QED 0.46
Compound (SMILES): O=C1N(Cc2cccc3c2OCCN3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CQQJVWRJNOOJAU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3178 nM (pChEMBL 5.5)
Descriptors: MW 443.55, ALogP 3.84, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: FOIQMTJLYXDMJG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc12
InChIKey: CZLPVSPUVXAEBF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.51, ALogP 4.32, HBA 6, HBD 0, PSA 75.36, QED 0.48
Compound (SMILES): O=C1CCCC2(CCN(c3nc4cc(Cl)ccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: FSQNPAXUADPDOQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.95, ALogP 5.51, HBA 4, HBD 1, PSA 65.37, QED 0.45
Compound (SMILES): O=C1CCCC2(CCN(c3nnc(-c4ccccc4)o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: JLTNLZCXGDESDF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.54, ALogP 4.77, HBA 5, HBD 1, PSA 78.26, QED 0.49
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4[nH]3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: HOQZAIVCZMIJRG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 413.53, ALogP 4.6, HBA 3, HBD 2, PSA 68.02, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccc(Cl)cc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: CFOAWEGRMUFFPB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.95, ALogP 5.51, HBA 4, HBD 1, PSA 65.37, QED 0.45
Compound (SMILES): Cc1ccc2oc(N3CCC4(CCCC(=O)N4Cc4cccc5[nH]ccc45)CC3)nc2c1
InChIKey: KCMMYXVXOINAMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.54, ALogP 5.17, HBA 4, HBD 1, PSA 65.37, QED 0.49
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ncccc12
InChIKey: GYQLTUPASRBZDN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.52, ALogP 4.06, HBA 5, HBD 1, PSA 78.01, QED 0.53
Compound (SMILES): CNc1ccccc1C(=N)CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: NDGPRBJANYIAJL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.57, ALogP 3.95, HBA 6, HBD 2, PSA 85.21, QED 0.58
Compound (SMILES): Cn1cc(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c2cccnc21
InChIKey: QDAZWKJDVZIOTR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.55, ALogP 4.07, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CN1CCOc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21
InChIKey: BPDQNYFRMUPQRT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 457.58, ALogP 3.87, HBA 6, HBD 0, PSA 61.8, QED 0.6
Compound (SMILES): CN1CCc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21
InChIKey: VQUVXWJFJDRZTJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 4012 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.58, ALogP 4.03, HBA 5, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3nccnc3c1)CC2
InChIKey: CKIHTGXZLGORGW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): Cc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1
InChIKey: MKKQACCARCNABB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): O=C1N(Cc2ccccc2-c2ncco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DLWQIGJVBFVIJX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): O=C1N(Cc2ccccc2-c2ccco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CXETUYDQSRGNBG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.56, ALogP 5.3, HBA 5, HBD 0, PSA 62.47, QED 0.42
Compound (SMILES): O=C1N(Cc2ccccc2-c2ncccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DOLMGMPIYDNHPD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: LQTAWFWESCZMLO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.53, ALogP 4.45, HBA 3, HBD 2, PSA 68.02, QED 0.52
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIKey: BRXQGNPEHXFBHX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 451.57, ALogP 5.03, HBA 4, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncnc3[nH]ccc13)CC2
InChIKey: VEADNGBANTZLOA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.51, ALogP 3.85, HBA 4, HBD 2, PSA 80.91, QED 0.53
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc3occc13)CC2
InChIKey: XLIKROKXPPGMKW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 1, PSA 65.37, QED 0.53
Compound (SMILES): Cc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12
InChIKey: LHBMNHBCDMSAEI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-n3ccnc3)ncn1)CC2
InChIKey: QMSUSGONCRBQAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 1, PSA 82.94, QED 0.52
Compound (SMILES): COc1ccc2nc(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH]c2c1
InChIKey: VWNWGZFSBMMYSN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.55, ALogP 4.46, HBA 4, HBD 2, PSA 77.25, QED 0.49
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc3ccccc3n1)CC2
InChIKey: KZAXTADHTDIFNK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc(-c3nccs3)cn1)CC2
InChIKey: RQJGDPJULJUSEZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.6, ALogP 5.1, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): O=C1CC2(CCCN(Cc3c[nH]c4ccccc34)C2)CCN1c1nccc2ccccc12
InChIKey: ACNWTJLIAHFHEQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1ccc2nc(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH]c2c1
InChIKey: MDFKGRCORWAMOB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.55, ALogP 4.76, HBA 3, HBD 2, PSA 68.02, QED 0.5
Compound (SMILES): Cc1cc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)nc2ccccc12
InChIKey: DDYKRFYMWLKLMC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.58, ALogP 5.43, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-c3ccccc3)ncn1)CC2
InChIKey: MCFGOFCCAJILET-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.57, ALogP 5.03, HBA 4, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc(-c3ccncc3)n1)CC2
InChIKey: WRTJGWPIGKTFGJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 452.56, ALogP 4.43, HBA 5, HBD 1, PSA 78.01, QED 0.5
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc3nccnc3cn1)CC2
InChIKey: AIDAWRFKCJZKLP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): N=C(/C=C\c1ncc[nH]1)N1CCC2(CCCN(Cc3c[nH]c4ccccc34)C2=O)CC1
InChIKey: UFZDMGJUZDFWAQ-MFURQSLSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.53, ALogP 3.79, HBA 3, HBD 3, PSA 91.87, QED 0.45
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncc3ccccc3n1)CC2
InChIKey: RSXGQEFCZXHYTD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1nc2ccccc2nc1N1CCC2(CCCN(Cc3c[nH]c4ccccc34)C2=O)CC1
InChIKey: ASVFNNOBBUVMDZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nnc(-c3ccccc3)s1)CC2
InChIKey: CUTTZCUELYNFNU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2481 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.6, ALogP 5.1, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): Cc1cc(-n2cccn2)nc(N2CCC3(CCNC(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: KRWTWICUJYDSQV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.57, ALogP 3.21, HBA 7, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2
InChIKey: QZSHBQLZNKETMJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.54, ALogP 2.9, HBA 7, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): O=C1N(Cc2cccc(-n3nccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RBIXHGMLCUCQHS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(Cl)nc4ccsc34)c2CN1C(=O)NC1CC1c1ccccc1
InChIKey: SAFRXEYLLNPDJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480, ALogP 5.13, HBA 6, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(n[nH]c3Nc3nc(Cl)nc4ccsc34)C2(C)C)[C@@H](Cc2ccccc2)C1
InChIKey: ZBEYISOSYNXIMK-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.09, ALogP 4.84, HBA 7, HBD 2, PSA 93.28, QED 0.36
Compound (SMILES): CC1(C)c2n[nH]c(Nc3cc(Cl)nc(Cl)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: CXTHODJHGHVHGD-PUODRLBUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.35, ALogP 4.57, HBA 5, HBD 3, PSA 98.83, QED 0.39
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: CDSCKKVCQGIMOU-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39