lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: JLBXEVHWZFQSBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4ccc(F)cc4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: GQVQUORGWXYGNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: BSWCQIMSWHYZEB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.62, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: LNXKRNKFQNYAGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 581.62, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(Cl)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QYMNSOAXZVCANW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.09, ALogP 4.41, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C#N)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: RKEDDEYMKFGVCU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.65, ALogP 3.63, HBA 10, HBD 4, PSA 161.31, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc([N+](=O)[O-])c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: PJXJTLKNCJRPQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 590.64, ALogP 3.67, HBA 11, HBD 4, PSA 180.66, QED 0.1
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(O)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: NYKVYBKVQOVZIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 561.64, ALogP 3.47, HBA 10, HBD 5, PSA 157.75, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)Cc2cc(Nc3ncnc4cc(OCCCN5CCC(CO)CC5)c(OC)cc34)[nH]n2)c1
InChIKey: SJJYWHYLVWAUQL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.67, ALogP 3.77, HBA 10, HBD 4, PSA 146.75, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C(F)(F)F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: CSIWGLJKPPOVQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 613.64, ALogP 4.78, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: KALSMXLQRKFVPO-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: activity against the human ether-a-go-go-related gene (hERG)-encoded potassium channel was determined using conventional or automated whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: KALSMXLQRKFVPO-SFHVURJKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCN(CCO)CC1
InChIKey: LQQZIJDSGYXEEJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 596.64, ALogP 2.94, HBA 10, HBD 4, PSA 140.76, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(O)CC1
InChIKey: HCTOHQBQSMBFHY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 3.79, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CCO)CC1
InChIKey: KGXUJVJQAAUOTC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 595.65, ALogP 4.43, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
InChIKey: SQYOZDZCDXQDRZ-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 549.61, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCNCCO
InChIKey: KSAUSYLGKMZHPT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 509.54, ALogP 2.78, HBA 9, HBD 5, PSA 146.31, QED 0.17
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(C)CCO
InChIKey: RGCULYFIEIGHSJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 523.57, ALogP 3.12, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.6, ALogP 3.51, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: JCXULQAGBNATOH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.62, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: YOZAGBCKIMCHID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 555.59, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C
InChIKey: GTEPNHLYGWAOMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 583.64, ALogP 4.28, HBA 9, HBD 4, PSA 137.52, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: CNWZWPQCJCOBHA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.56, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.19
Compound (SMILES): CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: JZNXPJAWGWXJFX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 539.59, ALogP 4.03, HBA 8, HBD 4, PSA 128.29, QED 0.18
Compound (SMILES): O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F
InChIKey: ZNGNLXZBVWXEKM-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: activity against the human ether-a-go-go-related gene (hERG)-encoded potassium channel was determined using conventional or automated whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.57, ALogP 3.78, HBA 8, HBD 4, PSA 128.29, QED 0.21
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding constant for MEK2 kinase domain
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: XQWUFPUUHVVAIM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 521.6, ALogP 3.89, HBA 8, HBD 4, PSA 128.29, QED 0.18
Compound (SMILES): O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1
InChIKey: WWZCTHYYRVAJIG-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 519.58, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.22
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccc(Cc5ccccc5)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: GIBRVDUATQDCGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 684.59, ALogP 5.88, HBA 10, HBD 2, PSA 123.62, QED 0.15
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ncc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cn1
InChIKey: BXDOBQYUCLJNAE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 680.79, ALogP 3.13, HBA 14, HBD 2, PSA 186.78, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: ORTCEQUUKXOFAE-IAUCWQFXSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1330.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: HHEIYNRCIWESMM-ZTZQGKIOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory potency towards human cAPK C alpha in the presence of 100 uM ATP and 30 uM TAMRA-kemptide
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1677.98
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
InChIKey: XLVWDHAXEFKTIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.05, ALogP 4.1, HBA 7, HBD 1, PSA 97.19, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): c1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIKey: XQVYLFQJGUZFRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.49, ALogP 4.52, HBA 6, HBD 1, PSA 55.21, QED 0.72
Compound (SMILES): COCCN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: CJVSJNDBBZIPFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.59, ALogP 4.45, HBA 7, HBD 1, PSA 58.45, QED 0.59
Compound (SMILES): O=C(O)Cc1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIKey: XTDBGBVPMKZZHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.42, ALogP 4.31, HBA 5, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: FNDDITSMOQUAJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.56, ALogP 3.91, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CC6CCC5C6)c4n3)cc2)CC1
InChIKey: ACDIRSKTMRLXAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.55, ALogP 4.29, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): COc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: RTOLRZJVJBIABS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 414.51, ALogP 3.92, HBA 7, HBD 1, PSA 58.45, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccnc5)c4n3)cc2)CC1
InChIKey: LIVPFCSSZNEUQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.48, ALogP 3.31, HBA 7, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIKey: PMKNWNBABNJCEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.58, ALogP 3.32, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5Cc6ccccc6C5)c4n3)cc2)CC1
InChIKey: FPNKJOJLOBFLCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.55, ALogP 4.27, HBA 6, HBD 1, PSA 49.22, QED 0.53
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)ccc2n1
InChIKey: JUVHCZDPIRYPPQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 421.97, ALogP 6.34, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: RRYDBJNIWFNDQU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 5.04, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: FCCWHXNZERKPRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.43, ALogP 5.36, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: IDFBMMGOBKDDRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.41, ALogP 4.97, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
InChIKey: PUTFBYWJVTVHRL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.44, ALogP 4.34, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): CCCc1cc(N)c2cc(N(C)C(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UJUPGKNLQQLKHP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.46, ALogP 5.38, HBA 3, HBD 1, PSA 59.22, QED 0.59
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: RHMZTDUJISCDBB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.48, ALogP 6.71, HBA 3, HBD 2, PSA 68.01, QED 0.36
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(O)cc3)ccc2n1
InChIKey: CQQUNWIOKPWYDC-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.42, ALogP 4.13, HBA 4, HBD 3, PSA 88.24, QED 0.61
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCOCC5)c4)C[C@@H]3C2)CC1
InChIKey: ICMQMWJOLNDJNP-CLTMYIMISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 578.75, ALogP 4.63, HBA 6, HBD 1, PSA 50.87, QED 0.4
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCN(C)CC5)c4)C[C@@H]3C2)CC1
InChIKey: ORJXIEFYGFHZJE-HBVNVMGMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 591.8, ALogP 4.54, HBA 6, HBD 1, PSA 44.88, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccccc1
InChIKey: OZECHSIEHKYJND-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: KLBKMOWGOLIVSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: GOQYJGUAYWTBMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.51, ALogP 4.25, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: VFOOFCIVGVEOCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.56, ALogP 5.03, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)cc1OC
InChIKey: SVIDCSPXOPXAMX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 4.25, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): COc1cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)cc(OC)c1OC
InChIKey: TXRMCDNJDBIGTG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.54, ALogP 4.26, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2n1
InChIKey: BZLBLJIDXKUVIY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.92, ALogP 6.34, HBA 3, HBD 2, PSA 68.01, QED 0.4
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(Cc3ccc4ccccc4c3)C[C@H]2C)c1
InChIKey: ZDCIMEKMJPQAFI-IQGLISFBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 418.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CC(C)(C)N(Cc3ccc4ccccc4c3)C(C)(C)C2)c1
InChIKey: RAOXMFMKGZYCHJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.62, ALogP 5.81, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: LCYKKPVXQHCNOX-DUFKRMHYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 540.61, ALogP 5.16, HBA 5, HBD 1, PSA 62.19, QED 0.42
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: CPWRJNODDKYTOS-RSYZWFLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 507.06, ALogP 4.79, HBA 5, HBD 1, PSA 62.19, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2(C)CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: GNEGSAXJXUFMDE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.54, ALogP 4.64, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(Cc3ccc4ccccc4c3)C[C@@H]2C)c1
InChIKey: ZDCIMEKMJPQAFI-AVRWGWEMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: TWFUCQZIGXSGMC-PFPZSTESSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 556.11, ALogP 5.22, HBA 5, HBD 1, PSA 93.09, QED 0.45
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: BIDLIOISUBBYOB-DHZHZOJOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.86, ALogP 5.07, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
InChIKey: WUXSKKBKSMQLNW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.45, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: VFFDKTHMIPABGU-PFPZSTESSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 572.56, ALogP 5.73, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: OXWLVPYZQKYQFE-PFPZSTESSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 539.65, ALogP 4.7, HBA 5, HBD 1, PSA 93.09, QED 0.49
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21
InChIKey: XJNIBVBXBFVOSB-NPHXMPSESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.45, ALogP 4.11, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21
InChIKey: XJNIBVBXBFVOSB-JHDGKUDLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.45, ALogP 4.11, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: FDFYFTBGFUDWBI-RSYZWFLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.51, ALogP 5.31, HBA 5, HBD 1, PSA 62.19, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)c(F)c1
InChIKey: GQPMKLRUBACYLZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.44, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(F)c(F)c(F)c1
InChIKey: MNDHOGDVQLBGFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.43, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: GYAMIURAOGIDLV-RSYZWFLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.6, ALogP 4.28, HBA 5, HBD 1, PSA 62.19, QED 0.54
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: RZAHQOKAMIJMDX-RSYZWFLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 523.51, ALogP 5.31, HBA 5, HBD 1, PSA 62.19, QED 0.46
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(I)cc3)ccc2n1
InChIKey: BEHNOQZKDVPNIB-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 457.32, ALogP 5.03, HBA 3, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C)cc3)ccc2n1
InChIKey: KQOAPZLBNOPQFR-FMIVXFBMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.45, ALogP 4.73, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: MXYWRAMYWAFZNP-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.42, ALogP 5.44, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(CC)cc3)ccc2n1
InChIKey: NAISSBBPUWBPAO-JLHYYAGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 359.47, ALogP 4.98, HBA 3, HBD 2, PSA 68.01, QED 0.61
Compound (SMILES): CCCc1ccc(/C=C/C(=O)Nc2ccc3nc(CCC)cc(N)c3c2)cc1
InChIKey: CQVXFZJUXUJIPF-SDNWHVSQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.5, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CCCCc1ccc(/C=C/C(=O)Nc2ccc3nc(CCC)cc(N)c3c2)cc1
InChIKey: HMKZLJSRUCIUQX-NTCAYCPXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.53, ALogP 5.76, HBA 3, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1
InChIKey: PDLITNIIDBUWNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(Cc3ccc4ccccc4c3)C2)c1
InChIKey: IWBPLOCOVVLUIE-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.48, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCCNCc2ccc3ccccc3c2)c1
InChIKey: ISIZVRKZBMLSEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 3.77, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CCN(Cc3ccc4ccccc4c3)C2)c1
InChIKey: IWBPLOCOVVLUIE-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.48, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CCN(Cc3ccc4ccccc4c3)C2)c1
InChIKey: LGDINAGQDNAAPB-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(F)cc(F)c1
InChIKey: MFPCXINOEOACQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.44, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)ccc1F
InChIKey: BOXWIXJFKPOECH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.47, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: BMQOCZMMYJBVTJ-RSYZWFLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 507.06, ALogP 4.79, HBA 5, HBD 1, PSA 62.19, QED 0.5
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C=O)c4)C[C@@H]3C2)CC1
InChIKey: KTSMKIKRRIOEJN-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 540.54, ALogP 5.64, HBA 5, HBD 1, PSA 55.47, QED 0.38
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C=O)c4)C[C@@H]3C2)CC1
InChIKey: DPYOWKRMMBILEG-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 507.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.47, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: RNTDLVRHEPCKPP-JOUUIMRQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 594.59, ALogP 7.71, HBA 5, HBD 1, PSA 85.25, QED 0.33
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCCC5)c4)C[C@@H]3C2)CC1
InChIKey: MHCFNPUPBDQPNI-HBVNVMGMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.78, ALogP 5.78, HBA 5, HBD 1, PSA 41.64, QED 0.35
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: JDELHCLOQLKVHF-WEVVVXLNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.31, ALogP 5.73, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2n1
InChIKey: QWBGUUIKLHWMCZ-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.42, ALogP 4.33, HBA 5, HBD 2, PSA 111.15, QED 0.38
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(N)cc3)ccc2n1
InChIKey: XCGFHRFLMKAVRY-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.43, ALogP 4, HBA 4, HBD 3, PSA 94.03, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc4cc(F)ccc4c3)CC2)c1
InChIKey: WKGHJOSYASFMEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.5, ALogP 4.39, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(Cc3ccc4ccccc4c3)C2)ccc1F
InChIKey: QGOWGLQTJHSWFQ-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.45, ALogP 3.99, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(C(C)c3ccc4ccccc4c3)C2)c1
InChIKey: LNMOZVGTRGFUFP-IVAFLUGOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.51, ALogP 4.42, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(C/C=C/c3ccccc3)C2)c1
InChIKey: KUNCBFJZBIUEAD-MBNRZODZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.46, ALogP 3.22, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CO/N=C/c1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(F)c(F)cc5[nH]4)C[C@H]2C3)c1
InChIKey: DCXKBEUXVLUXJH-IMDNPUKISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.67, ALogP 4.78, HBA 6, HBD 1, PSA 59.99, QED 0.32
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(OC(C)=O)cc3)ccc2n1
InChIKey: WWSIPZXUTDAWFG-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.46, ALogP 4.35, HBA 5, HBD 2, PSA 94.31, QED 0.37
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: AFEVCQVZGROKQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.53, ALogP 4.3, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2n1
InChIKey: BFLZUTXQMJOMAL-JXMROGBWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.86, ALogP 5.07, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: WSVARIJKECKDOY-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.86, ALogP 5.07, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc2n1
InChIKey: IQXNLUKIYIWOQD-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.41, ALogP 4.56, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CO)c4)C[C@@H]3C2)CC1
InChIKey: RKGAKQIZJDEHFX-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.65, ALogP 4.29, HBA 5, HBD 2, PSA 58.63, QED 0.47
Compound (SMILES): CN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(Cl)c(Cl)cc5[nH]4)C[C@H]2C3)c1
InChIKey: OQUSLDHYPYOCKJ-NVDQFQLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 569.63, ALogP 5.89, HBA 5, HBD 1, PSA 41.64, QED 0.35
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCC5)c4)C[C@@H]3C2)CC1
InChIKey: YBAMUENHBJVFDO-CLTMYIMISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 562.75, ALogP 5.39, HBA 5, HBD 1, PSA 41.64, QED 0.38
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CC[C@H](O)C5)c4)C[C@@H]3C2)CC1
InChIKey: CNDKMGSFYGRYPR-LIHQSLCGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 578.75, ALogP 4.36, HBA 6, HBD 2, PSA 61.87, QED 0.39
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(C(C)c3ccc4ccccc4c3)CC2)c1
InChIKey: ITWDTBFDZIJAKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.54, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc4ccccc4n3)CC2)c1
InChIKey: XRUJROLBTAAYPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.5, ALogP 3.65, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(C(C)/C=C/c3ccccc3)C2)c1
InChIKey: OKGBCQHOJJOPOS-SMWGKAQDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.49, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIKey: BYNKWYSGVZZABK-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.42, ALogP 2.71, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: WMQCKWJLBLXVCD-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.63, ALogP 4.67, HBA 5, HBD 1, PSA 62.19, QED 0.51
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)ccc2n1
InChIKey: KBOMELJTXUUCNC-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.53, ALogP 5.72, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(SC)cc3)ccc2n1
InChIKey: JNONJSIKAPDJDJ-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.51, ALogP 5.14, HBA 4, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: ZKWRWHQTLOZXRQ-LFIBNONCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.52, ALogP 6.09, HBA 3, HBD 2, PSA 68.01, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3cc4ccccc4n3C)CC2)c1
InChIKey: PWXRGSCPKLQTMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.51, ALogP 3.59, HBA 5, HBD 1, PSA 55.73, QED 0.68
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: XACSERVYMUAAIG-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.54, ALogP 5.7, HBA 5, HBD 1, PSA 62.19, QED 0.42
Compound (SMILES): CN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(F)c(F)cc5[nH]4)C[C@H]2C3)c1
InChIKey: UHWJCLZESHKMAC-NVDQFQLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 327.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 536.72, ALogP 4.86, HBA 5, HBD 1, PSA 41.64, QED 0.42
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(C)C)cc3)ccc2n1
InChIKey: XVZPYZCIHYPCMH-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 2, PSA 68.01, QED 0.56