lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCOCC5)c4)C[C@@H]3C2)CC1
InChIKey: LFKWTBBRONKEKP-CLTMYIMISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.66, ALogP 5.66, HBA 6, HBD 1, PSA 50.87, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(CC[C@H](O)c3ccccc3)CC2)c1
InChIKey: YJNOPJGWTBWVIJ-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.5, ALogP 3.02, HBA 5, HBD 2, PSA 71.03, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: CBCISEXIJPDIBB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: OAEIHQHOGFZFNG-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 521.08, ALogP 5.18, HBA 5, HBD 1, PSA 62.19, QED 0.46
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CN4CCCCC4)c4nc5cc(Cl)c(Cl)cc5[nH]4)C[C@H]2C3)c1
InChIKey: DJQOHJHLBOWFPY-FYQCMVGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.47, ALogP 6.5, HBA 4, HBD 1, PSA 58.95, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: DQOYDADICXITLP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 423.34, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(CC3CCc4ccccc4C3)CC2)c1
InChIKey: DGPICROTJMMURG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 408.54, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(CCCc3ccccc3)CC2)c1
InChIKey: CZQBOAFBBFSDRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.5, ALogP 3.53, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: OUYFLSCDSYFMQF-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 = 1797 nM (pChEMBL 5.75)
Descriptors: MW 485.51, ALogP 3.54, HBA 3, HBD 5, PSA 120.1, QED 0.18
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: XWZAXTGZXFCRFU-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 437.6, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC(C)Nc1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C
InChIKey: YFLYQHULFMRTHA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.41, ALogP 4.43, HBA 5, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1
InChIKey: KMIVFOQFRIPVDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.45, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)N(C)C2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: UHVZJGLCSPWXGM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.54, ALogP 4.59, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): CCCN(C)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: BSJZAUQNVKQFNB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 415.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CC(C)N(C)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: MPLZJJHETRKHRI-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCCc1cc(N2CCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: OUEVVRHUJPXHLA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.48, ALogP 6.07, HBA 3, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CCCc1cc(N2CCCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: XEVASSAWJSQJLJ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.51, ALogP 6.46, HBA 3, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): CCCc1cc(N2CCCCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: AMQCCJITDXPYII-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.54, ALogP 6.85, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2
InChIKey: GIRWMBVCAVUZRN-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.06, ALogP 4.43, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CNc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: VXMXEDWIHDHRKH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.38, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCCC3)CC1=O)C2
InChIKey: GMYLXTMMWJHQOZ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.66, ALogP 4.5, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): O=C(NC1CCN(C2CCc3c2ccc2c3OCO2)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: HBSVFKQUQSKJAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CN(c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1)C1CCCC1
InChIKey: KBHLPVBYLGCCML-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.5, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(C(F)(F)F)c3)CC1=O)C2
InChIKey: MMYOYIKJFUXCPY-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 487.61, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccc(F)cc4)cn2)C3)CC1
InChIKey: RCBBASWGELNHIE-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 4.18, HBA 4, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1
InChIKey: GCYKFPCFTPBZFL-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.54, ALogP 3.31, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CN(C)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: QCKPBMHWCHELBM-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 387.41, ALogP 4.89, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: OEUKDGTYEZUHLE-KYJUHHDHSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.66, ALogP 5.17, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccccc1
InChIKey: FJWKOGQDJWCCEF-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 471.61, ALogP 3.84, HBA 5, HBD 0, PSA 61.68, QED 0.53
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: ZZUJEMNDSKZYLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.47, ALogP 3.25, HBA 6, HBD 2, PSA 108.55, QED 0.48
Compound (SMILES): CC1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: KHHJLWFCLVTIRA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.47, ALogP 5.81, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1
InChIKey: VRLORRTWDYVKNM-NDEPHWFRSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.64, ALogP 4.35, HBA 4, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(F)cc4)cc3C2=O)cc1
InChIKey: DBNSOTVRKSIYII-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 463.56, ALogP 3.81, HBA 5, HBD 1, PSA 70.47, QED 0.52
Compound (SMILES): O=C1COc2cc3c(cc2N1)C(N1CCC(NC(=O)c2cc(=O)c4ccc(F)cc4o2)CC1)CC3
InChIKey: YNFBUKHNBHSFFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 477.49, ALogP 3.14, HBA 6, HBD 2, PSA 100.88, QED 0.6
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccncc3)cc1)C2
InChIKey: ADTVOYHHLZXZMB-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): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1
InChIKey: ISKBVCXTQANZNE-MHZLTWQESA-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 471.58, ALogP 4.05, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CCc1nc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2o1
InChIKey: PJPINZQDGHCYRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 449.48, ALogP 4.03, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): CN(c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1)C1CCCCC1
InChIKey: JJTLYFUOOPYTDY-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.52, ALogP 6.59, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: JWTBNTCDSNQIDW-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 487.62, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): O=C1CN(CCc2ccccc2)CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: HGDHOXOLIYZFJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.59, ALogP 3.6, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CCc1nc2cc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2o1
InChIKey: QFXCDRSZIXBCQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.48, ALogP 4.03, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): CN(c1ccccc1)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JFMKHFLFCZVWIK-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.48, ALogP 6.59, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1
InChIKey: PTWGVYYSUNMNEA-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.65, ALogP 2.3, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: MXBZZAGUSBOBTP-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 475.57, ALogP 3.96, HBA 5, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): O=C(NC1CCN(Cc2ccc3oc(=O)[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: XUBSUXYAIPDFRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.43, ALogP 2.76, HBA 6, HBD 2, PSA 108.55, QED 0.51
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC3)ccc2c1
InChIKey: KENHPAGHHILAQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.42, ALogP 5.04, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1
InChIKey: LMCXKYFBYKWNPT-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.64, ALogP 2.73, HBA 4, HBD 0, PSA 47.1, QED 0.62
Compound (SMILES): CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccc(F)cc1
InChIKey: CGLCAAPOXYFZGX-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 489.6, ALogP 3.98, HBA 5, HBD 0, PSA 61.68, QED 0.5
Compound (SMILES): CC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIKey: KMKPVJDUSNIAQE-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.47, ALogP 5.67, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)nc1)C2
InChIKey: ONJIDPSNVZIKJS-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.53, ALogP 4.58, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CN(C)C(=O)C(CO)N(C)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: CVRXJUWJTSBTOZ-QBHOUYDASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.65, ALogP 1.95, HBA 5, HBD 1, PSA 67.33, QED 0.56
Compound (SMILES): O=C(NC1CCN(Cc2ccc3[nH]ccc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: RAUHDNCAWVVITH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.46, ALogP 3.81, HBA 4, HBD 2, PSA 78.34, QED 0.53
Compound (SMILES): COC(=O)C1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: XNPILZWANOBMQM-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.48, ALogP 4.97, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cn3)cc1)C2
InChIKey: DLOFFPHEWSEQCT-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: JQTAYQKKSGXRPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.46, ALogP 3.81, HBA 4, HBD 2, PSA 78.34, QED 0.53
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC(c4ccccc4)C3)ccc2c1
InChIKey: BYTPBLLHHBOSEQ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.54, ALogP 6.82, HBA 3, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccn3)cc1)C2
InChIKey: NMZKSRUUENLYFV-DEOSSOPVSA-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): O=C(NC1CCN(Cc2ccc3occc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: INKLXDAZBDXKOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.44, ALogP 4.07, HBA 5, HBD 1, PSA 75.69, QED 0.54
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ncoc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: OCMCRRBEHXHBIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 421.43, ALogP 3.47, HBA 6, HBD 1, PSA 88.58, QED 0.54
Compound (SMILES): NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIKey: NCWVUFUETBHBEA-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 428.46, ALogP 4.36, HBA 4, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CNCC(F)(F)F)ccc2C1
InChIKey: BZZAXSZUWDZRBM-QHCPKHFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 3.72, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3sccc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: SZJOZHJPOSHWMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 436.51, ALogP 4.54, HBA 5, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCC3)ccc2c1
InChIKey: MVQARQYRYGFFIV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.44, ALogP 5.43, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cc3)cn1)C2
InChIKey: JGTFYTXGSPCVDN-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: HHQBGLFFTJIAEO-CTWZREHQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 477.67, ALogP 4.83, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIKey: HAEBQPAGVYKXCG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.33, QED 0.55
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCCC3)ccc2c1
InChIKey: CNVFIVMZCNRFEZ-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 427.47, ALogP 5.82, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(Cl)cc3)nc1)C2
InChIKey: NYUKWJXYAADYOO-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.98, ALogP 5.09, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCOCC3)ccc2C1
InChIKey: VJJSHVKIAZAPRG-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.59, ALogP 2.9, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1
InChIKey: DPEDLVMPSAGFDL-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.69, ALogP 2.15, HBA 5, HBD 0, PSA 64.17, QED 0.55
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC(NC(=O)c4ccccc4)C3)ccc2c1
InChIKey: WVAQXTJPENWXAK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 532.57, ALogP 5.83, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cn1)C2
InChIKey: DHAIYNYURHDUCT-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 417.53, ALogP 4.58, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
InChIKey: PHWDAICGTWFRGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 463.51, ALogP 3.77, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCS3)CC1=O)C2
InChIKey: JDFGTSZHKOFGPM-UXMRNZNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 429.67, ALogP 3.82, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC(C)C(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIKey: YIMNCYNDKLUSBQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 498.55, ALogP 5.18, HBA 4, HBD 2, PSA 74.33, QED 0.47
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccc(F)cc4)cc2)C3)CC1
InChIKey: YXGMOLUCRGSUHF-PMERELPUSA-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 499.63, ALogP 4.79, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCC(C(F)(F)F)CC3)ccc2C1
InChIKey: FKGZUCNTGAPMBO-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3CC4)ccc2c1
InChIKey: ZAYSVOFFPKLBAE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.51, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COc1cccc2cc(C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccc(C(F)(F)F)cc3)oc12
InChIKey: CJPYBFNPFUDPAW-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 505.5, ALogP 3.14, HBA 5, HBD 5, PSA 142.47, QED 0.16
Compound (SMILES): CCN(CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3C2=O)cc1
InChIKey: AYEUJANLKLIQES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 513.56, ALogP 4.69, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(F)cc4)cc3C2=O)cc1
InChIKey: XNTYBRAFFZQBDC-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.5, ALogP 3.03, HBA 5, HBD 1, PSA 70.47, QED 0.62
Compound (SMILES): Cn1c(=O)ccc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc21
InChIKey: ZWAQGKCYZQHRHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 461.49, ALogP 3.18, HBA 6, HBD 1, PSA 84.55, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: OKJKIOJUDZFVDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 448.45, ALogP 3.43, HBA 6, HBD 1, PSA 92.76, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccc3oc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: GJAJZGZHVMOVON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 438.41, ALogP 3.03, HBA 7, HBD 1, PSA 105.9, QED 0.52
Compound (SMILES): CCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JSPCAZVSBDYEFS-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.39, ALogP 5.05, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3cc(C#N)ccc3C2)CC1
InChIKey: GQQWSGJBHQVUSW-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.02, ALogP 4.38, HBA 4, HBD 1, PSA 62.61, QED 0.66
Compound (SMILES): O=C1COc2cc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2N1
InChIKey: GBNKLGSNPFCIBJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 451.45, ALogP 2.66, HBA 6, HBD 2, PSA 100.88, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1
InChIKey: QNCNYSGUYPUZKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 437.47, ALogP 3.28, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2
InChIKey: MGAPZDHHWGSFIH-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 489.04, ALogP 4.52, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): O=C1COc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2N1
InChIKey: GOGGRAWNDKPWNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.45, ALogP 2.66, HBA 6, HBD 2, PSA 100.88, QED 0.63
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)NCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: QOFDDZVFIJZRMJ-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.42, ALogP 5.11, HBA 3, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CCCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: FYVMTTJUMRLJMT-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 5.83, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIKey: GIMYUPJVFIIFIM-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.04, ALogP 4.52, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccc(=O)[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: ZLKBWMPLNFUMFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 447.47, ALogP 3.17, HBA 5, HBD 2, PSA 95.41, QED 0.5
Compound (SMILES): CCCc1cc(N)c2cc(NCCCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: WJIUPZOJOQMODR-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.45, ALogP 5.83, HBA 3, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: AKFNZWADMIAXFH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.48, ALogP 3, HBA 3, HBD 6, PSA 135.89, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: FOZHABDRGZDSMZ-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 5.79, HBA 3, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): CNC(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIKey: ICPOECOBUQHLDO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.51, ALogP 4.33, HBA 4, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): CCCc1cc(N)c2cc(C(=O)NCCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UGJFUFYWKAVXFZ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.43, ALogP 4.76, HBA 3, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: DESPDFUCPDKKPM-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.54, ALogP 3.6, HBA 4, HBD 5, PSA 120.1, QED 0.18
Compound (SMILES): CC(C)(C)Cc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: VMAKKIUPVLGJGU-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 427.47, ALogP 6.08, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC(NS(=O)(=O)O)C3)ccc2c1
InChIKey: VGOMLVGCPHXARJ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.52, ALogP 3.8, HBA 5, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C1c2ccccc2Cc2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: XKMVPWCJTXFTPM-XMMPIXPASA-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 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 537.59, ALogP 3.81, HBA 3, HBD 5, PSA 120.1, QED 0.16
Compound (SMILES): Nc1cc(C2CCC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: DZBRSGDTRPYNOH-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.43, ALogP 5.76, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1
InChIKey: VMYOYPJHFIMQIY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 439.48, ALogP 5.81, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: CVVVSLQMFYTHMX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.49, ALogP 2.86, HBA 3, HBD 6, PSA 135.89, QED 0.16
Compound (SMILES): Nc1cc(C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: JXCIBNRWOQTDEP-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.45, ALogP 6.15, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: HUOGZJSVHPIATA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.56, ALogP 4.01, HBA 4, HBD 5, PSA 129.33, QED 0.16
Compound (SMILES): O=C1c2cc(CCc3ccc(F)cc3)cn2CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: KGHVDSQXDOYOLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.61, ALogP 5.1, HBA 3, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: ZYTSSSRUWHVSME-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.5, ALogP 2.93, HBA 4, HBD 5, PSA 132.99, QED 0.18
Compound (SMILES): O=C1c2cc(-c3ccc(F)cc3)cn2CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: QOKHHPNTBNJONY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of binding to serotonin receptor 5HT2C
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 431.56, ALogP 4.98, HBA 3, HBD 0, PSA 28.48, QED 0.55
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccccc3C2)CC1
InChIKey: YQIYAENRFJRKMN-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.01, ALogP 4.51, HBA 3, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccccn4)cc2)C3)CC1
InChIKey: NNPLHKJFMDINKF-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 482.63, ALogP 4.04, HBA 4, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(N3CCOCC3)ccc2c1
InChIKey: SDDIFVGTGLKIKE-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 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.86, ALogP 3.74, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): O=C(CCCCCCCCCCCCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1
InChIKey: DHGGHSPKBKPGOG-UHFFFAOYSA-O
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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 594.79, ALogP 9.85, HBA 2, HBD 1, PSA 41.99, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: QYYXGFNZDHJZHM-HSZRJFAPSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.56, ALogP 3.88, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3cc(Br)ccc3C2)CC1
InChIKey: WRVVPUYJWISJIA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.91, ALogP 5.27, HBA 3, HBD 1, PSA 38.82, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1
InChIKey: VUTDWPBZQRKLRF-SANMLTNESA-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 489.64, ALogP 3.61, HBA 5, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): CCCCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: IQVXYTILPWMXFT-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 427.47, ALogP 6.22, HBA 3, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1
InChIKey: YJAPXTJNXJHOJK-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 472.56, ALogP 3.45, HBA 4, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: IDRSNFGXFNGOLW-HSZRJFAPSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 525.58, ALogP 3.9, HBA 3, HBD 5, PSA 120.1, QED 0.15