lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UTLNVRVJGSEJHT-BJMVGYQFSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.42, ALogP 5.61, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CCN(CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)cc1
InChIKey: HWMTVEWDXBCRIR-UHFFFAOYSA-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 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.56, ALogP 4.69, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: HLFHVXOJWTYKGT-ZLZBJJAKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.08, ALogP 5.33, HBA 4, HBD 1, PSA 62.61, QED 0.53
Compound (SMILES): CCC(C)c1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: BLQVRMCVQJLLPJ-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.44, ALogP 6, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: QQOASLXUOYHQBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 459.57, ALogP 4.54, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: LQTCSCNXEYUNQI-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 475.47, ALogP 3.13, HBA 4, HBD 5, PSA 133.24, QED 0.18
Compound (SMILES): O=C1c2cc(Cc3ccc(F)cc3)cn2CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: WBVAZKKBRDFWSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.58, ALogP 4.9, HBA 3, HBD 0, PSA 28.48, QED 0.52
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc([N+](=O)[O-])cc3C2)CC1
InChIKey: KDICVURCXPMQFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.01, ALogP 4.42, HBA 5, HBD 1, PSA 81.96, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIKey: VXQKYBXFTGJBGX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 552.12, ALogP 3.42, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2cn1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: KXUKMUPVXLHVKX-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 486.5, ALogP 2.93, HBA 4, HBD 5, PSA 132.99, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NLLMFKLNLNOLBL-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.51, ALogP 2.79, HBA 3, HBD 6, PSA 135.89, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1csc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: WKKALYPQVFQIRI-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.54, ALogP 3.6, HBA 4, HBD 5, PSA 120.1, QED 0.18
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CC3CO4)ccc2c1
InChIKey: DCTXDZRQZOKNLS-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 441.45, ALogP 4.8, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1
InChIKey: CJUIALFFVKEFNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 566.14, ALogP 3.76, HBA 5, HBD 1, PSA 76.2, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: PIXYFAUZUIVJDQ-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 485.51, ALogP 3.54, HBA 3, HBD 5, PSA 120.1, QED 0.18
Compound (SMILES): Cc1nc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: ZALRLWFCZSVMRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.49, ALogP 3.97, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: VQQHZQHBXFLNTH-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.47, ALogP 4.38, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UQMWZLFAACNVCC-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: SAQPKSYQYLDSSI-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 499.54, ALogP 3.47, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCC3)[nH]c2c1
InChIKey: UWZAIHJEZDRIJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.39, ALogP 4.2, HBA 4, HBD 2, PSA 70.25, QED 0.67
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC4(CCNC4)C3)ccc2c1
InChIKey: APRWXACNSKEQER-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 468.52, ALogP 5.01, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): Nc1cc(C2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: HUBNHNXKNZPWEP-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.48, ALogP 6.54, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccccc3Cl)cc12
InChIKey: XIYWAMFWFFFEQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cn1c(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BHTNQFXUFJJYNG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.42, ALogP 4.21, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): O=C(Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1)c1ccc(C(F)(F)F)nc1
InChIKey: JELVMLGNGARORH-UHFFFAOYSA-O
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.45, ALogP 5.02, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Nc1cc(-c2ccccc2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: ZJZXOZUWWIPLAR-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 433.43, ALogP 6.15, HBA 3, HBD 2, PSA 68.01, QED 0.38
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(C#N)cc3C2)CC1
InChIKey: GQGGDNLJDZHJKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 484.02, ALogP 4.38, HBA 4, HBD 1, PSA 62.61, QED 0.66
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3nc(N4CCCC4)nc(C)c3c2)cc1
InChIKey: YXNSFDJSYOVION-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): CCCc1cc(N(C)C)c2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: BWPRHHQVXCBTKQ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.49, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: OHNQLFJUCKOAQJ-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 486.5, ALogP 2.93, HBA 4, HBD 5, PSA 132.99, QED 0.18
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIKey: KROXLQNVMVQKIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.12, ALogP 5.1, HBA 4, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): Nc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: AAOYBQGKRBCNLH-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.35, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: UQWCBCKWYHXVGQ-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.5, ALogP 2.93, HBA 4, HBD 5, PSA 132.99, QED 0.18
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cccc(O)c1
InChIKey: KPPPBQZYPYSZDU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.46, ALogP 3.94, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: UPUPELYLRJEQHO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.43, ALogP 4.57, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(NS(C)(=O)=O)cc3C2)CC1
InChIKey: YTYIMMOQOXMONI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.12, ALogP 3.88, HBA 5, HBD 2, PSA 84.99, QED 0.52
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3cccnc3)cc1)C2
InChIKey: GSZFEVMVIMZBDA-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(F)c2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: PWXFOYLEAOMLCR-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 503.5, ALogP 3.68, HBA 3, HBD 5, PSA 120.1, QED 0.13
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: MXDQNCXNQJMIEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2(L)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: JMKYNJVJUWFQSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.58, ALogP 4.56, HBA 4, HBD 1, PSA 57.58, QED 0.55
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccc(C(F)(F)F)cc3)ccc2c1
InChIKey: WMRBATAWKBJPSS-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.54, ALogP 3.55, HBA 4, HBD 5, PSA 129.33, QED 0.16
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(N)cc3C2)CC1
InChIKey: AMCXJTXNFNTRKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.02, ALogP 4.09, HBA 4, HBD 2, PSA 64.84, QED 0.62
Compound (SMILES): CCCc1cc(NC2CCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UKBMUBRWLVXPNM-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.51, ALogP 6.82, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)ccc2c1
InChIKey: HDEZHTSCIATIKF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 431.41, ALogP 4.11, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIKey: NDXIREGXKRWDPJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.06, ALogP 4.47, HBA 4, HBD 2, PSA 67.92, QED 0.57
Compound (SMILES): CCCc1cc(N(C)C)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: GNDQGVNJNAVFDD-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.47, ALogP 5.92, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccc3)cn1)C2
InChIKey: NKDFBHULJVFUTN-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(CN3CCNCC3)ccc2c1
InChIKey: OPXXNROYPUXCTG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.46, ALogP 3.68, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): CCCc1cc(OC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: TVBKXEOKCXABIN-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.43, ALogP 5.87, HBA 3, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCCc1cc(N(CC)CC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: FYXAYDYUZPOYEP-XNTDXEJSSA-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 455.52, ALogP 6.7, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1
InChIKey: MYEOJRGKSYQHCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.1, ALogP 3.91, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CCCc1cc(NC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JLDGJZRXFXDALD-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.44, ALogP 5.9, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): CCCc1cc(NCC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JXYWPRQUTYZSHK-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.47, ALogP 6.29, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc4cc(OC)ccc4c3)CC2)c1
InChIKey: MPEIFWARWDKDMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 4.26, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCC[C@H]5CO)c4)C[C@@H]3C2)CC1
InChIKey: CQLUIXRFWRPBOB-CWFKBQJKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.78, ALogP 4.75, HBA 6, HBD 2, PSA 61.87, QED 0.35
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3)ccc2n1
InChIKey: PWQSXBRFDPQGOC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.42, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Br)cc3)ccc2n1
InChIKey: JIRMOXSVSBTLPR-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.32, ALogP 5.18, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2n1
InChIKey: IBCKNMVVKQTDGB-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 400.31, ALogP 5.73, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: YPJHELJTCJBMJE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 416.54, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCN(C(N)=O)CC3)ccc2C1
InChIKey: BOZHYJXZRTYKQA-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.62, ALogP 4.32, HBA 3, HBD 1, PSA 69.88, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: MAXYIAALTDWOLW-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.51, ALogP 2.87, HBA 4, HBD 6, PSA 145.12, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1csc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: LLBHPDXEHXTTCV-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 505.57, ALogP 3.53, HBA 4, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C
InChIKey: KMPCTCXLXOJTGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.48, ALogP 3.61, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIKey: YUYSYYPQUAIDDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of 125I-MCH binding to human MCH-R1 expressed in CHO cell membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.1, ALogP 4.65, HBA 4, HBD 3, PSA 79.95, QED 0.45
Compound (SMILES): CCCN(CCC)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: RVOZRGYVJDPULY-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.51, ALogP 6.45, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCCCC3)ccc2c1
InChIKey: SEMAZIYLKBENKU-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.5, ALogP 6.21, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): CCCc1cc(NC2CC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: XONNPPGYQWZTEN-AWNIVKPZSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.48, ALogP 6.43, HBA 3, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: WAUOSDUSMVNOQK-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 606.77, ALogP 6.56, HBA 4, HBD 4, PSA 116.08, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: WAUOSDUSMVNOQK-UUWRZZSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 606.77, ALogP 6.56, HBA 4, HBD 4, PSA 116.08, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCCO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: SVHSONZFTJWWOV-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 594.76, ALogP 5.96, HBA 4, HBD 5, PSA 119.24, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: LWJWEMUCBHIFPY-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 592.74, ALogP 6.17, HBA 4, HBD 4, PSA 116.08, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: TUBKAIHRCSUYRI-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 608.74, ALogP 6.05, HBA 4, HBD 5, PSA 136.31, QED 0.09
Compound (SMILES): COC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: WBURJDQDBKPXRR-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.77, ALogP 6.14, HBA 5, HBD 4, PSA 125.31, QED 0.08
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (mean IC50)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: PPNPWAYKEYBAKA-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 607.76, ALogP 5.46, HBA 4, HBD 5, PSA 142.1, QED 0.1
Compound (SMILES): O=C(N/N=C1\CCCc2[nH]ccc21)Nc1ccc(Cl)cc1
InChIKey: SECYRZPXTRBVNN-XMHGGMMESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.77, ALogP 3.53, HBA 2, HBD 3, PSA 69.28, QED 0.73
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)N[C@@H](C)c1ccccc1)c1ccccc1)C(C)C
InChIKey: LAZKKOQEAVOWIR-GHXQVECXSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.66, ALogP 5.65, HBA 3, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCc1ccccc1Cl)c1ccccc1)C(C)C
InChIKey: RMXMGRYJGSISNP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.08, ALogP 5.75, HBA 3, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(-c4ccccc4)c3)c2c1
InChIKey: UETFHIJDIWBADB-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.68, ALogP 6.36, HBA 4, HBD 3, PSA 100.29, QED 0.17
Compound (SMILES): COC(=O)CC(c1cccnc1)C(C(=O)N(C(C)C)C(C)C)c1ccccc1
InChIKey: DRWJYPNKGJSIRQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)CCc1ccccc1)c1ccccc1)C(C)C
InChIKey: SBVQSSIMWONYEL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.65, ALogP 5.34, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)CCCc1ccccc1)c1ccccc1)C(C)C
InChIKey: PNEMSBZLOXDGQB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.67, ALogP 5.73, HBA 3, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: UMZWRSVSTSZPIR-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.69, ALogP 5.81, HBA 6, HBD 3, PSA 113.18, QED 0.18
Compound (SMILES): COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)cc3)CC2)cc1
InChIKey: WDLQOFFPNGGHHE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.42, ALogP 2.06, HBA 5, HBD 0, PSA 56.71, QED 0.65
Compound (SMILES): CC(NC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1)c1ccccc1
InChIKey: XIFGWDHAYILEBO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.65, ALogP 5.86, HBA 3, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CC(=O)NCCc1ccccc1)c1ccccc1)C(C)C
InChIKey: GOUOEOKNDSCSBS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.65, ALogP 5.34, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CN1CCCCC1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: LJZZSUGXANUQAO-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.71, ALogP 5, HBA 4, HBD 3, PSA 94.3, QED 0.26
Compound (SMILES): CCc1c2c(n(C)c1CC)CCC/C2=N\OC(=O)Nc1ccccc1
InChIKey: IPBYCCUTXNVVAE-CJLVFECKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by whole cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 4.44, HBA 4, HBD 1, PSA 55.62, QED 0.66
Compound (SMILES): CCc1c2c(n(C)c1CC)CCC/C2=N\N(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: BDCNHUMUBBWEDS-NCELDCMTSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.52, ALogP 4.56, HBA 4, HBD 1, PSA 66.7, QED 0.6
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CC(=O)NCc1ccccc1F)c1ccccc1)C(C)C
InChIKey: SBEQMVQMXSOEDS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.61, ALogP 5.44, HBA 3, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCc3c(C)[nH]c4ccccc34)c2c1
InChIKey: SGZGIIHLJURJIM-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.67, ALogP 5.16, HBA 4, HBD 4, PSA 116.08, QED 0.18
Compound (SMILES): CCNC(=O)[C@H](CCCCCC(C)=O)NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12
InChIKey: ZWOVPZQIBOSZRL-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.53, ALogP 3.19, HBA 4, HBD 3, PSA 100.29, QED 0.46
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCCc1ccccc1)c1ccccc1)C(C)C
InChIKey: QCAXZVDPYLKDGZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 486.66, ALogP 5.14, HBA 3, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): COC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1ccncc1
InChIKey: KYWHGTBFANPAHY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): COC(=O)CC(c1ccncc1)C(C(=O)N(C(C)C)C(C)C)c1ccccc1
InChIKey: YAAQJXJMSVDQFT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 5323 nM (pChEMBL 5.269999980926514)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): C=CC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VIICUBHXKZRBIU-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.66, ALogP 5.6, HBA 3, HBD 4, PSA 99.01, QED 0.17
Compound (SMILES): CC(=O)CCCCC[C@H](NC(C)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UEGWDPZGBSMNFF-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 447.58, ALogP 4.54, HBA 3, HBD 3, PSA 91.06, QED 0.36
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(SC)cc1)CCC2
InChIKey: OQGPFBDTUSKHNQ-OQKWZONESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.5, ALogP 4.47, HBA 3, HBD 3, PSA 69.28, QED 0.56
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1cccc(C3CCCN3)c1)CCC2
InChIKey: ZMZUJYHRKQZODP-LHLOQNFPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.51, ALogP 4.17, HBA 3, HBD 4, PSA 81.31, QED 0.6
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCc1cccc(F)c1)c1ccccc1)C(C)C
InChIKey: NRXULSNNNARUBH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.62, ALogP 5.23, HBA 3, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccc(Cl)c1
InChIKey: KNHPYEJPCJWNMZ-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.94, ALogP 3.78, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): COC(=O)CC(c1ccccn1)C(C(=O)N(C(C)C)C(C)C)c1ccccc1
InChIKey: BSUSJWAHOYFFOL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 6348 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cncs1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GXQSQZKYJSEKFV-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.67, ALogP 5.29, HBA 5, HBD 3, PSA 103.95, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)c2cncs2)c1
InChIKey: SJJXAPNKFPPUMF-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.5, ALogP 3.43, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)cc3)CCCC2)cc1
InChIKey: JIIFXXCFPWAGOZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.47, ALogP 2.84, HBA 5, HBD 0, PSA 56.71, QED 0.63
Compound (SMILES): COc1ccc(CCn2nnn[n+]2C2(c3ccc(C)c(C)c3)CC2)cc1
InChIKey: WZWGKRKSIFPYSC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.45, ALogP 2.37, HBA 5, HBD 0, PSA 56.71, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIKey: ODLRLBPCVCWBFC-LTGZKZEYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by whole cell patch clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.4, ALogP 3.75, HBA 2, HBD 3, PSA 69.28, QED 0.74
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)CCc1ccccc1Cl)c1ccccc1)C(C)C
InChIKey: JLYFEOCPRJYCRY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.09, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)CCC2
InChIKey: JCUCSPHKZWJLFC-PCLIKHOPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 4.93, HBA 2, HBD 3, PSA 52.21, QED 0.51
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccccc1)CCC2
InChIKey: NATLTWZVCBHRJN-LTGZKZEYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by whole cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.38, ALogP 4.17, HBA 3, HBD 2, PSA 66.48, QED 0.66
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(SC)cc1)CCC2
InChIKey: FXQBOBUWGVVWDQ-OQKWZONESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.48, ALogP 4.9, HBA 4, HBD 2, PSA 66.48, QED 0.46
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CC(=O)NCCCc1ccccc1)c1ccccc1)C(C)C
InChIKey: BOGWASIPTJVFFS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 485.67, ALogP 5.73, HBA 3, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)C(N)Cc1ccccc1F)c1ccccc1)C(C)C
InChIKey: HQVBUMDWEUYFES-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.65, ALogP 4.42, HBA 4, HBD 2, PSA 88.32, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccccc3)c2c1
InChIKey: BIFBKBPQECJWAG-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.58, ALogP 4.69, HBA 4, HBD 3, PSA 100.29, QED 0.34
Compound (SMILES): COC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1ccccn1
InChIKey: WOGRFKYSUMJXDZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 6868 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): COC(=O)CC(c1cccnc1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: UJJRMYXCHDOHNM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.49, ALogP 3.55, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CC(=O)NCCSC(C)(C)C)c1ccccc1)C(C)C
InChIKey: WENRLSGTPKHYKG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.72, ALogP 5.63, HBA 4, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1snnc1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YBSWVQPOPGXSFL-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.68, ALogP 4.99, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccccc3Cl)c2c1
InChIKey: PPCBFPVRIUFRPQ-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 498.02, ALogP 5.34, HBA 4, HBD 3, PSA 100.29, QED 0.29
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCc1ccc(F)cc1)c1ccccc1)C(C)C
InChIKey: HTIFTNKACGHLSU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.62, ALogP 5.23, HBA 3, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ORYJSCZSOMBCKS-XLTVJXRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 530.71, ALogP 5, HBA 4, HBD 3, PSA 94.3, QED 0.27
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCc1ccc(Br)cc1)c1ccccc1)C(C)C
InChIKey: FAMFJEUSXODCCY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 551.53, ALogP 5.86, HBA 3, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: PFZFRKQHHZWYNL-PMCHYTPCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.62, ALogP 4.8, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): COC(=O)CC(c1cccnc1)C(C(=O)N(C(C)C)C(C)C)c1ccccn1
InChIKey: QYSIQKMZGHHTGW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 3836 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.49, ALogP 3.55, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): COC(=O)CC(c1cccc(Br)c1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: UMQLEJFDYNASCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.4, ALogP 4.92, HBA 4, HBD 0, PSA 59.5, QED 0.52