lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)cc1O
InChIKey: QHJVXQPKZAGEEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.72, ALogP 7.17, HBA 5, HBD 4, PSA 99.02, QED 0.11
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: KHABPDQLPRMQRS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.72, ALogP 7.44, HBA 5, HBD 3, PSA 88.02, QED 0.16
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCC(=O)NCCO)cc1O
InChIKey: XKELDNSNSJFQKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.65, ALogP 5.9, HBA 4, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: CJAROWKGLMPEIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.66, ALogP 7.07, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: ZUZXFSJBHTVPLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.61, ALogP 6.29, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: TUIXVQYWFSEXHA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): c1cc(-c2nnc(-c3ccncc3)o2)ccn1
InChIKey: FFGFSQOCKQVECP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccccc4)CC2C3)c1
InChIKey: DRPGQYSTMQANNY-GHXDGQGBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.58, ALogP 3.97, HBA 4, HBD 2, PSA 79.6, QED 0.71
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccccc4F)CC2C3)c1
InChIKey: WNGJPPISYOJSKE-RTNCKUFBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.57, ALogP 4.11, HBA 4, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(F)c4)CC2C3)c1
InChIKey: QNMUEKMSHUZEJK-NQNRRTGLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.57, ALogP 4.11, HBA 4, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)c1
InChIKey: KKSUGOFUOUUNLT-IOEZVVHUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.61, ALogP 3.98, HBA 5, HBD 2, PSA 88.83, QED 0.63
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)cc4)CC2C3)c1
InChIKey: CNWBIDNIDQATHZ-NQNRRTGLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.57, ALogP 4.11, HBA 4, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1
InChIKey: SDBPFRZUAXGJJQ-XTPRRONKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.56, ALogP 4.25, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
InChIKey: UCSSGPYXNKSSCB-UEELXVCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.56, ALogP 4.25, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)cc1F
InChIKey: BUBVKAPGUNTLPP-IOEZVVHUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 476.6, ALogP 4.42, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc5c(c4)OCO5)CC2C3)c1
InChIKey: HNKGQFCSTNCCEX-QOGPKIFWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.59, ALogP 3.7, HBA 6, HBD 2, PSA 98.06, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)c1
InChIKey: QHDWECHIZQEQSB-YZUVOLLESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 472.63, ALogP 4.59, HBA 4, HBD 2, PSA 79.6, QED 0.64
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)NC4CCCCC4)CC2C3)c1
InChIKey: CEJXTXWESVRIDW-GHXDGQGBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.63, ALogP 3.78, HBA 4, HBD 2, PSA 79.6, QED 0.69
Compound (SMILES): CC1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: MREHXEUMQYTOBY-CAAXVKSHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.04, ALogP 6.18, HBA 3, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): CC(=O)NC1CCN(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)C1
InChIKey: VYOBEEVHHNSQFO-FENLZTJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.07, ALogP 4.91, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC[C@@H]4CO)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: ZITAAGHESDRMMV-QOGPKIFWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC[C@H]4CO)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: ZITAAGHESDRMMV-NIIMXJETSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): CC1CCCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: LCXMUFWBRWQQGK-SXQURNBJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.07, ALogP 6.57, HBA 3, HBD 1, PSA 59.37, QED 0.48
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC(CO)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: SMYCGWPRJSIKFL-VJIYEXNSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.07, ALogP 5.4, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC(O)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: COMWFMDCRQAMIR-FYNBBIHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.56
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: LLQADHMRQFCPRK-OHUWNVLKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.01, ALogP 5.03, HBA 4, HBD 1, PSA 68.6, QED 0.61
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: GHFDPFRZZCLUFP-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.07, ALogP 6.57, HBA 3, HBD 1, PSA 59.37, QED 0.48
Compound (SMILES): CCN(CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: SYCUQEJOHPJJCG-OHUWNVLKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.03, ALogP 5.01, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: BLXNLULPHFNVHO-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.09, ALogP 6.81, HBA 3, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: IUOYHGLIKWPUSP-SMXXFVJNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.65, ALogP 5.93, HBA 5, HBD 1, PSA 102.51, QED 0.34
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(Br)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: LURCFFDBCDSPAQ-SCANVSGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 537.55, ALogP 6.78, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: DANZSPBLGVMJBV-SCANVSGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.64, ALogP 6.16, HBA 3, HBD 1, PSA 59.37, QED 0.5
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: GWMONPFDEBTKAQ-SCANVSGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.1, ALogP 6.67, HBA 3, HBD 1, PSA 59.37, QED 0.45
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: DYTCESYXROQVGF-ITZYSEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.66, ALogP 5.89, HBA 4, HBD 1, PSA 83.16, QED 0.51
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: JKOOPSADPKSMQR-AVDMRMMTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.63, ALogP 6.3, HBA 3, HBD 1, PSA 59.37, QED 0.47
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: AKSIVAKZLBJZFF-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.63, ALogP 6.3, HBA 3, HBD 1, PSA 59.37, QED 0.47
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: AKVJZFKVPXNHOT-SCANVSGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 476.64, ALogP 6.16, HBA 3, HBD 1, PSA 59.37, QED 0.5
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: FYELBWLBZNSANX-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.53, ALogP 6.72, HBA 4, HBD 1, PSA 72.26, QED 0.39
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc([N+](=O)[O-])c4)CC2C3)c1
InChIKey: FZRXHDHNEYTLBN-HNYLCNJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.58, ALogP 3.88, HBA 6, HBD 2, PSA 122.74, QED 0.45
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Br)c4)CC2C3)c1
InChIKey: WVYKSNNPXHSIPD-NQNRRTGLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.48, ALogP 4.73, HBA 4, HBD 2, PSA 79.6, QED 0.57
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(Cl)c4)CC2C3)c1
InChIKey: FIACUTGZZZOABV-NQNRRTGLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.02, ALogP 4.62, HBA 4, HBD 2, PSA 79.6, QED 0.63
Compound (SMILES): N#Cc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)c1
InChIKey: JJGWCKOXSNTSOU-XUVQLZOISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.59, ALogP 3.84, HBA 5, HBD 2, PSA 103.39, QED 0.67
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)[C@@H]1CC[C@]2(c3ccccc3)CC2C1)C(C)C
InChIKey: BZHXKJIPTKLTTO-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.62, ALogP 6.43, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)[C@@H]1CC[C@]2(c3cccc(Br)c3)CC2C1)C(C)C
InChIKey: AVQPXABTEFSDRR-UOOTYMSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.52, ALogP 7.19, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C(N)=O)c3)CC2C1)C(C)C
InChIKey: WGLTWXQPTTWZAW-ZXUHELQASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.1, ALogP 6.04, HBA 3, HBD 2, PSA 78.67, QED 0.42
Compound (SMILES): COC(=O)c1cccc([C@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
InChIKey: STURXAIPXAIRHE-QAVQYBKESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 527.66, ALogP 6.21, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CO)c3)CC2C1)C(C)C
InChIKey: LYEQKYURSBNTPS-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.1, ALogP 6.43, HBA 3, HBD 2, PSA 55.81, QED 0.4
Compound (SMILES): CO/N=C/c1cccc([C@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: AMRCVMXHDLSWKR-MBVDHQLWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 543.13, ALogP 6.92, HBA 4, HBD 1, PSA 57.17, QED 0.26
Compound (SMILES): CCO/N=C/c1cccc([C@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: IMOWHCDISGXWPA-LUNAVPNHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.15, ALogP 7.31, HBA 4, HBD 1, PSA 57.17, QED 0.23
Compound (SMILES): CC(C)N(CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: IWMISBWZEWNDJQ-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 513.06, ALogP 5.4, HBA 4, HBD 2, PSA 79.6, QED 0.47
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@H](C)CO
InChIKey: NVOIKGFSSQURNJ-MHBFZIAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 527.08, ALogP 5.79, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](OCP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: OFXPNDDHHBWPPZ-SFYZADRCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 306.21, ALogP -0.37, HBA 6, HBD 3, PSA 130.85, QED 0.65
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@@H](C)CO
InChIKey: NVOIKGFSSQURNJ-RTHBQKHKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.08, ALogP 5.79, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CC(C)N(CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: PSLHRUILNLJKQN-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.05, ALogP 6.37, HBA 3, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)N(CCO)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: VQUJRUKZZADPHY-OHUWNVLKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.5, ALogP 5.31, HBA 5, HBD 2, PSA 92.49, QED 0.43
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@@H](C)CO
InChIKey: TXPQYEZOXGNXCS-GCXYMYSSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 544.53, ALogP 5.7, HBA 5, HBD 2, PSA 92.49, QED 0.4
Compound (SMILES): CC(C)N(CCF)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: WBYMJQUHEGVCIO-OHUWNVLKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 532.49, ALogP 6.28, HBA 4, HBD 1, PSA 72.26, QED 0.39
Compound (SMILES): CC(C)NCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: LCRYFIQZHFQDJZ-ZMFCXZKHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486.45, ALogP 5.6, HBA 4, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCNCCF)C(=O)Nc4cc(Cl)nc(Cl)c4)CC2C3)c1
InChIKey: PYMMJBIDAKHWTG-YIDNPFNZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 490.41, ALogP 5.16, HBA 4, HBD 2, PSA 81.05, QED 0.4
Compound (SMILES): CC1CC[C@@H](CO)N1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: JSBKWKUNFQUTEC-UCBGLHKLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.07, ALogP 5.54, HBA 4, HBD 2, PSA 79.6, QED 0.5
Compound (SMILES): CC1CC[C@@H](CO)N1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: WINUHWGZINJIJQ-VALNYTORSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.51, ALogP 5.45, HBA 5, HBD 2, PSA 92.49, QED 0.45
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](OCP(=O)(O)O)O2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)O
InChIKey: YJNVRDXTKUQTMR-WLYNEOFISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.18
Compound (SMILES): N=C(N)NCCCNC(=O)/C=C/C(=O)N(CCCCCCCCN)CCCNC(=N)N
InChIKey: LBQPASXFLGYYQQ-MDZDMXLPSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.61, ALogP -0.47, HBA 5, HBD 8, PSA 199.23, QED 0.06
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CC4CCN(C5CCOCC5)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: DBKHVWOXHXKVIF-ZXVOXEBXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 565.13, ALogP 6.59, HBA 4, HBD 1, PSA 68.6, QED 0.43
Compound (SMILES): CNC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: OXTCZJNOVYVBGK-ZXUHELQASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 571.62, ALogP 6.11, HBA 3, HBD 2, PSA 88.47, QED 0.42
Compound (SMILES): N=C(N)NCCCNC(=O)/C=C\C(=O)N(CCCCCCCCN)CCCNC(=N)N
InChIKey: LBQPASXFLGYYQQ-KTKRTIGZSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.61, ALogP -0.47, HBA 5, HBD 8, PSA 199.23, QED 0.06
Compound (SMILES): CC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: WGFXGIRXOAIFFN-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 523.05, ALogP 5.95, HBA 3, HBD 1, PSA 76.44, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: WRWSEAQZUQAVSE-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 559.11, ALogP 5.37, HBA 4, HBD 1, PSA 93.51, QED 0.52
Compound (SMILES): N=C(N)NCCCNC(=O)/C=C/C(=O)N(CCCNC(=N)N)Cc1ccc(-c2ccc(CN)cc2)cc1
InChIKey: XOAAOGWOVZJPNN-VAWYXSNFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 507.64, ALogP 0.56, HBA 5, HBD 8, PSA 199.23, QED 0.08
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: MWLQXCNQYZZYIY-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 542.65, ALogP 4.85, HBA 4, HBD 1, PSA 93.51, QED 0.56
Compound (SMILES): CCS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: XZKGHMGVCRTOLI-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.68, ALogP 5.24, HBA 4, HBD 1, PSA 93.51, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: BVDOTXATIARCJK-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.66, ALogP 5.73, HBA 4, HBD 1, PSA 93.51, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2cccc(F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: QMNSATAKKLFUPO-RLWFRMLUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 524.66, ALogP 4.71, HBA 4, HBD 1, PSA 93.51, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: TURPWDNGSKAUDF-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.69, ALogP 6.12, HBA 4, HBD 1, PSA 93.51, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC3C2)C1
InChIKey: DTGDYBWBRPEFSE-FGVJQBLXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 559.11, ALogP 5.37, HBA 4, HBD 1, PSA 93.51, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCCCC1CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: KIUZGKUUFUXQIP-CEIJCFAWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 559.11, ALogP 5.51, HBA 4, HBD 1, PSA 93.51, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: SAAVPLWPBQWAFE-MQEQUMSDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 545.08, ALogP 5.12, HBA 4, HBD 1, PSA 93.51, QED 0.55
Compound (SMILES): N=C(N)NCc1ccc(/C=C\c2ccc(CNC(=N)N)cc2)cc1
InChIKey: BWMVKCCVRSMUHH-UPHRSURJSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.42, ALogP 1.82, HBA 2, HBD 6, PSA 123.8, QED 0.28
Compound (SMILES): NCCCCCCCCN(CCCNc1ccnc2ccccc12)C(=O)/C=C/C(=O)NCCCNc1ccnc2ccccc12
InChIKey: OVNDXYRFVJTLKL-ISLYRVAYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 609.82, ALogP 5.89, HBA 7, HBD 4, PSA 125.27, QED 0.07
Compound (SMILES): c1ccc2c(NCCCNCc3cc(OCCCNc4ccnc5ccccc45)cc(OCCCNc4ccnc5ccccc45)c3)ccnc2c1
InChIKey: JEPZSMPXHPFXIQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 691.88, ALogP 8.69, HBA 9, HBD 4, PSA 105.25, QED 0.06
Compound (SMILES): c1ccc2c(NCCCNc3cc(OCCCNc4ccnc5ccccc45)cc(OCCCNc4ccnc5ccccc45)c3)ccnc2c1
InChIKey: LMDBEORWUFCLSK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 677.85, ALogP 9.01, HBA 9, HBD 4, PSA 105.25, QED 0.07
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CN)c3)CC2C1)C(C)C
InChIKey: BLBIVZCHKCXNFE-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 515.12, ALogP 6.4, HBA 3, HBD 2, PSA 61.6, QED 0.41
Compound (SMILES): c1ccc2c(NCCCOc3ccc(CCNc4ccnc5ccccc45)cc3OCCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: LCAWRNDINWAFGH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 648.81, ALogP 8.75, HBA 8, HBD 3, PSA 93.22, QED 0.09
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CNS(C)(=O)=O)c3)CC2C1)C(C)C
InChIKey: HSSCXHCWSGPAFF-JVIIYPEASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.21, ALogP 5.99, HBA 4, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): CC(=O)NCc1cccc([C@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: JOPIHJAFZWEPQJ-YSPRKPHLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.15, ALogP 6.58, HBA 3, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): c1cc(OCCCNc2ccnc3ccccc23)c(OCCCNc2ccnc3ccccc23)c(OCCCNc2ccnc3ccccc23)c1
InChIKey: HPGPNUVLTNJVMQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.84, ALogP 8.97, HBA 9, HBD 3, PSA 102.45, QED 0.08
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CN4CC[C@H](O)C4)c3)CC2C1)C(C)C
InChIKey: BDQHGDPMNLDROP-LYKLEHPFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.21, ALogP 6.51, HBA 4, HBD 2, PSA 59.05, QED 0.33
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CN4CCN(C)CC4)c3)CC2C1)C(C)C
InChIKey: MSGLJZRUHLHKNC-OJWYRSJGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 598.25, ALogP 6.69, HBA 4, HBD 1, PSA 42.06, QED 0.33
Compound (SMILES): CC[n+]1ccc(NCCCOc2cccc(OCCCNc3cc[n+](CC)c4ccccc34)c2OCCCNc2cc[n+](CC)c3ccccc23)c2ccccc21
InChIKey: ITTXAYWHSICSOX-UHFFFAOYSA-Q
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 766.02, ALogP 8.71, HBA 6, HBD 3, PSA 75.42, QED 0.05
Compound (SMILES): CCN(CC)Cc1cccc([C@]23CC[C@@H](N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: RYKUCGZOIHVSPY-JNEWTYKWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 571.23, ALogP 7.78, HBA 3, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(CN(C)C)c3)CC2C1)C(C)C
InChIKey: QKJDKBZVKIQWDC-YSPRKPHLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.17, ALogP 7, HBA 3, HBD 1, PSA 38.82, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(CN)c4)CC3C2)CC1
InChIKey: NGYPKKMZFYFLQA-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 563.14, ALogP 4.95, HBA 4, HBD 2, PSA 95.74, QED 0.5
Compound (SMILES): CN(C)Cc1cccc([C@]23CC[C@@H](N(CC4CCN(S(C)(=O)=O)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: VPGHDTVGVDIOJE-JVIIYPEASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.19, ALogP 5.56, HBA 4, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@]3(c4cccc(CN)c4)CC3C2)CC1
InChIKey: VRMXJGPMLLTDHM-OHUWNVLKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 580.58, ALogP 4.86, HBA 5, HBD 2, PSA 108.63, QED 0.45
Compound (SMILES): c1ccc2c(NCCCCCN(CCCNc3ccnc4ccccc34)Cc3cc(OCCCNc4ccnc5ccccc45)cc(OCCCNc4ccnc5ccccc45)c3)ccnc2c1
InChIKey: RXXJAJBTBZAPIH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 904.18, ALogP 12.23, HBA 11, HBD 4, PSA 121.38, QED 0.04
Compound (SMILES): CN(C)Cc1cccc([C@]23CC[C@@H](N(CC4CCN(S(C)(=O)=O)CC4)C(=O)Nc4cc(Cl)nc(Cl)c4)CC2C3)c1
InChIKey: RKIZEMGGSLKGQX-NXRLCEILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 608.64, ALogP 5.47, HBA 5, HBD 1, PSA 85.85, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2cc(Cl)nc(Cl)c2)[C@@H]2CC[C@]3(c4cccc(CN5CC[C@H](O)C5)c4)CC3C2)CC1
InChIKey: HQSKPDKYNHSDCK-NXCHCBTASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 650.67, ALogP 4.97, HBA 6, HBD 2, PSA 106.08, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cncnc2)CC1
InChIKey: QTHAOPAVXYHZRO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 443.95, ALogP 4.83, HBA 4, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccnc2)CC1
InChIKey: XRKKPQCDVNMDGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.97, ALogP 5.44, HBA 3, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2ccc[nH]2)CC1
InChIKey: COSMCCAKONHKTJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.95, ALogP 5.37, HBA 2, HBD 2, PSA 51.37, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2ccco2)CC1
InChIKey: UAUSDCVOZKQEPQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.94, ALogP 5.64, HBA 3, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): c1ccc2c(NCCCCCN(CCCNc3ccnc4ccccc34)c3cc(OCCCNc4ccnc5ccccc45)cc(OCCCNc4ccnc5ccccc45)c3)ccnc2c1
InChIKey: CNXKHPWAPNKTFH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 890.15, ALogP 12.23, HBA 11, HBD 4, PSA 121.38, QED 0.04
Compound (SMILES): O=Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)o1
InChIKey: YHIPIFFZCVVRPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.95, ALogP 5.45, HBA 4, HBD 1, PSA 65.79, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cc3ccccc3o2)CC1
InChIKey: AQGJEMXORVBGAH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 482, ALogP 6.79, HBA 3, HBD 1, PSA 48.72, QED 0.42
Compound (SMILES): Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: BWGKUHVGLLNUIX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.03, ALogP 6.41, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CC(=O)c1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: JPJRQKREDRIUHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.04, ALogP 6.31, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): N#Cc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: OKAMPOAKKCFXPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.02, ALogP 5.98, HBA 4, HBD 1, PSA 59.37, QED 0.56
Compound (SMILES): NCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: HRWGQZJKGXMOQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 477.05, ALogP 5.57, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): N#Cc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: JRLCWYOCLPIHDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.01, ALogP 5.37, HBA 5, HBD 1, PSA 72.26, QED 0.61
Compound (SMILES): NCc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: SJSUVBILNKORMJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.04, ALogP 4.96, HBA 5, HBD 2, PSA 74.49, QED 0.59
Compound (SMILES): CN(C)Cc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: BIFFIEOCGJSJAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.09, ALogP 5.56, HBA 5, HBD 1, PSA 51.71, QED 0.51
Compound (SMILES): NCc1cnc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIKey: IZZFEMFQNQCCFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.04, ALogP 4.96, HBA 5, HBD 2, PSA 74.49, QED 0.59
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: HIRZLJKWWPKJHG-VXKWHMMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.57, ALogP 4.91, HBA 5, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: AZWIIFCIAADKFM-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 555.99, ALogP 5.25, HBA 5, HBD 3, PSA 117.2, QED 0.33