lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NC2C=C3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCC3=CC2O1
InChIKey: UWMNNXYMOFTXGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human DRD3 receptor by GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.67, ALogP 4.97, HBA 8, HBD 0, PSA 68.43, QED 0.35
Compound (SMILES): Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)no1
InChIKey: VXUUAXTWRYYHGE-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 450.97, ALogP 5.23, HBA 5, HBD 2, PSA 90.95, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(C)NCCCN(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: OCZZZBSQIGLPHN-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 2982 nM (pChEMBL 5.53000020980835)
Descriptors: MW 455.05, ALogP 4.36, HBA 4, HBD 2, PSA 68.16, QED 0.49
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1OC
InChIKey: UBSHZUQMFZFAAJ-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.43, ALogP 4.77, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VVWOQMJGNBQWHG-YPJRHXLCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 428.53, ALogP 1.27, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: FQUKTXLABCFONX-KXNJDZORSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.55, ALogP 1.93, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(C(C)(C)C)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YYSASWRPUAYZKQ-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 493.05, ALogP 6.22, HBA 5, HBD 2, PSA 90.95, QED 0.39
Compound (SMILES): C[C@H](NC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: IAGNLKFJNSJHHD-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1OC(C)=O
InChIKey: WGOJQDXSJFDNSU-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 380.44, ALogP 4.69, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4ccc(F)cc4OC)nc3c2)CC1
InChIKey: GBMDFYLUPGWOCT-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 396.51, ALogP 4.08, HBA 4, HBD 2, PSA 53.18, QED 0.66
Compound (SMILES): CNCCN1CCC(c2ccc3c(c2)nc(-c2cccnc2OC)n3C)CC1
InChIKey: IGYBIDBJKVZVIC-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.51, ALogP 3.04, HBA 6, HBD 1, PSA 55.21, QED 0.71
Compound (SMILES): C[C@H](NC(C)(C)C(=O)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: AARCRFRELZYFFF-RXFWQSSRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 513.04, ALogP 6.59, HBA 5, HBD 2, PSA 90.95, QED 0.26
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1OC(C)=O
InChIKey: ICKACTXNVIZGKK-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 394.47, ALogP 4.99, HBA 5, HBD 0, PSA 61.83, QED 0.21
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1OC
InChIKey: NBRWSVMBARGCOZ-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.47, ALogP 4.99, HBA 5, HBD 0, PSA 61.83, QED 0.21
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: WDBWESHSYASXHU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.41, ALogP 2.48, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): CNCCN1CCC(c2cnc3[nH]c(-c4cccnc4OC)nc3c2)CC1
InChIKey: DAMBDOIWCIIKJF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.47, ALogP 2.43, HBA 6, HBD 2, PSA 78.96, QED 0.7
Compound (SMILES): CCCN(CCF)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: NFSDJUMTRUEHPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.53, ALogP 4.99, HBA 4, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): CC(C)OC(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VLUAXQQDRZDFOF-YPJRHXLCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.53, ALogP 1.63, HBA 6, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): O=C(NCC(O)C1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: ISZBFPJCHSOENQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.46, ALogP 1.96, HBA 6, HBD 2, PSA 98.66, QED 0.68
Compound (SMILES): CNCCN1CCC(c2cc(C)c3nc(-c4cccnc4OC)[nH]c3c2)CC1
InChIKey: KURQUYFXRUVCIU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 379.51, ALogP 3.34, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): CNCCN1CCC(c2cc(C)c3nc(-c4ccccc4OC)[nH]c3c2)CC1
InChIKey: UIOCYUYAFSMOJF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4c(OC)cccc4OC)nc3c2)CC1
InChIKey: PFOQIHIIOLBCEQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 408.55, ALogP 3.95, HBA 5, HBD 2, PSA 62.41, QED 0.62
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1Cc1cccc(OCCCN2CCCC2)c1
InChIKey: GEFGDHCYHBZWCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.53, ALogP 4.48, HBA 5, HBD 0, PSA 43.7, QED 0.44
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(-c2ccccc2)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YONGUZSDCRFOCP-RXFWQSSRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 513.04, ALogP 6.59, HBA 5, HBD 2, PSA 90.95, QED 0.26
Compound (SMILES): Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)n[nH]1
InChIKey: DQNNKYUGWZZTBC-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.99, ALogP 4.96, HBA 4, HBD 3, PSA 93.6, QED 0.45
Compound (SMILES): NC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: LHFIMPPKSWAXFO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.34, ALogP 1.56, HBA 5, HBD 1, PSA 92.42, QED 0.87
Compound (SMILES): O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: WCGBJDMVMJWYNK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 380.33, ALogP 2.16, HBA 5, HBD 1, PSA 86.63, QED 0.88
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(CN2CCCC2)cc1
InChIKey: RXUSHGWGUPCMPA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1CCc1ccc(CN2CCCC2)cc1
InChIKey: NJUDJIHEJBJEHC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.5, ALogP 4.4, HBA 4, HBD 0, PSA 34.47, QED 0.56
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1
InChIKey: NYHCFTYRFCRXPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.39, ALogP 1.2, HBA 5, HBD 1, PSA 79.53, QED 0.92
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1CCc1ccc(N2CCCC2)cc1
InChIKey: ZXCQUKGPWVJEJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 4.41, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccnn1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HCXWHOQYHTVJCF-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 449.99, ALogP 4.67, HBA 5, HBD 2, PSA 82.74, QED 0.52
Compound (SMILES): COc1ncccc1-c1nc2c(C)cc(C3CCNCC3)cc2[nH]1
InChIKey: GNDGXNJHUCRMOH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.41, ALogP 3.41, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4ccccc4)nc3c2)CC1
InChIKey: NYLSCUGEXGUVSY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: PKIADIKSNMXZIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.52, ALogP 4.65, HBA 4, HBD 0, PSA 34.47, QED 0.49
Compound (SMILES): CCCN(CCC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: FSGMZSPXBSPCRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.57, ALogP 5.43, HBA 4, HBD 0, PSA 34.47, QED 0.38
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cn1
InChIKey: VUQLSXYKOKJJHI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): NCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: QQKFJAPYPOIWRW-JBZVSFTFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.56, ALogP 0.35, HBA 6, HBD 5, PSA 136.79, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1nc2ccccc2n1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: TWPADGGONVLYSH-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.05, ALogP 5.82, HBA 5, HBD 2, PSA 82.74, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1)C(C)C
InChIKey: WIZAXXRQEUHBHY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.57, ALogP 5.43, HBA 4, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): CCCN(Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1)CC(C)C
InChIKey: JMLRNWMIXJECGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 450.6, ALogP 5.68, HBA 4, HBD 0, PSA 34.47, QED 0.36
Compound (SMILES): CCCNCc1ccc(COn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YZPSVVRAVSZNGU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.46, ALogP 3.69, HBA 5, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): C=C(C)C(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: SWPKMTGYQGHLJS-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 338.4, ALogP 4.68, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1O
InChIKey: BTOCDPLLZPOAGN-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 352.43, ALogP 4.77, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCN(c2nccs2)CC1
InChIKey: GEQZFSCFWGCHOX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.36, ALogP 3.12, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: GMXIFCSQVFGFBC-ZRTMLZEBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 428.53, ALogP 1.11, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: OKGOBXODUWTHAJ-RNLLHNEJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.52, ALogP 0.97, HBA 5, HBD 3, PSA 101.98, QED 0.49
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-AABGKKOBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=CC1)NC(=O)CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYATZOPCEQVXLS-TWHRXLCVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human MC1R
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 788.95, ALogP 2.41, HBA 7, HBD 9, PSA 249.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: PZZOHVGUHARWRP-CYXNTTPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human MC1R
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.73, ALogP 0.42, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1)C(N)=O
InChIKey: ZCUHKWDCXXFSBL-YIQBPBSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 587.69, ALogP 0.11, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1F)C(N)=O
InChIKey: TUKHJSCGQURWQQ-ZLBSISGLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 605.68, ALogP 0.25, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: POHSNDLUDBIGIE-YIQBPBSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): COc1ccc(/C=C\C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-KYZCJBLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1)C(N)=O
InChIKey: SZZWCXOBVKSYFY-ZUQJSNLJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: AVSRZZMIFZBOQS-ZUQJSNLJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 655.68, ALogP 1.13, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(O)c1)C(N)=O
InChIKey: UXZKJVKZYBANRZ-ZUQJSNLJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc(O)c1)C(N)=O
InChIKey: XGZXJUMOERBFRF-SDHSZQHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 605.7, ALogP -0.26, HBA 7, HBD 9, PSA 241.2, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1)C(N)=O
InChIKey: IIIAOCIDACPBMN-OYRHQHFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 616.68, ALogP -0.1, HBA 7, HBD 10, PSA 256.99, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(Cl)cc1)C(N)=O
InChIKey: CVVWWYJPDWRAEB-FULHUOFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)cc1)C(N)=O
InChIKey: WVGXIMGLLVHHQR-FULHUOFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(O)cc1)C(N)=O
InChIKey: FYUIPKSDJUFFLG-SDHSZQHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 605.7, ALogP -0.26, HBA 7, HBD 9, PSA 241.2, QED 0.06
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-DFQJRSOHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: WXDIKUQVSDMFFJ-FULHUOFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 632.68, ALogP 0.02, HBA 8, HBD 8, PSA 264.11, QED 0.02
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5Cl)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: QNSYZPLZZGYLQU-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.11, ALogP 6.26, HBA 6, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): N#[11C]c1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-HSGWXFLFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine D1 receptor in porcine cerebral cortex membranes
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CNC4CCCOC4)cc3)c2)nc1
InChIKey: ACIPLQBWITUNBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.51, ALogP 4.47, HBA 5, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1)OCCO
InChIKey: BBCFBBCBXACWLE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.45, ALogP 3.65, HBA 7, HBD 2, PSA 102.16, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(C(C)C)[nH]c2-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)n1
InChIKey: ZNEWDLYYLKDPRH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.6, ALogP 5.54, HBA 5, HBD 2, PSA 92.79, QED 0.38
Compound (SMILES): CN(C)CCCNC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: LWYOVSWPKRKGAX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.57, ALogP 4.18, HBA 6, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): COCc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)o3)n2)n1
InChIKey: VDMGQNAZWGZLSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 455.58, ALogP 3.97, HBA 9, HBD 1, PSA 85.54, QED 0.48
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(COCCF)n3)n2)oc1C
InChIKey: FMAPVZVODOZYFJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.6, ALogP 4.31, HBA 9, HBD 1, PSA 85.54, QED 0.31
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc4c(o3)CCCC4)n2)n1
InChIKey: BPJLIMPTBHRRCY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 451.6, ALogP 4.39, HBA 8, HBD 1, PSA 76.31, QED 0.53
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)s3)n2)n1
InChIKey: ARCGKZALGSLFHM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 441.63, ALogP 4.6, HBA 8, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): Cc1cccnc1-c1nc(N)sc1-c1ccc2ncccc2n1
InChIKey: MVQGJLBAZRVGDK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: WAYZFSAJPAKLSW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.36, ALogP 3.9, HBA 4, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): COc1ccc(C(Cc2ccc(C(F)(F)F)cc2)c2cn(C)c(N)n2)cc1
InChIKey: DVSAFYDQSGWQHQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.39, ALogP 4.4, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): C[S+]([O-])c1ccc(C2=NC(c3ccc(F)cc3)C(c3ccncc3)N2)cc1
InChIKey: FXPITDIAAUKIHC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.46, ALogP 3.79, HBA 4, HBD 1, PSA 60.34, QED 0.7
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(CF)s3)n2)n1
InChIKey: MNWNGPXPUBMEJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 459.62, ALogP 4.76, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccco5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: FXDXBYUZINJHRN-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 498.63, ALogP 5.06, HBA 7, HBD 2, PSA 86.53, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: NGZWILLIUBZZGS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 339.42, ALogP 2.96, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1cccc2ccc(-c3sc(N)nc3-c3ccccn3)nc12
InChIKey: GPZVVGLZONKKIO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CN(C)CCCn1cnc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: CIXBGUCEOUVDPJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(CF)n3)n2)oc1C
InChIKey: FXDZZEKPDZMINU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.55, ALogP 4.29, HBA 8, HBD 1, PSA 76.31, QED 0.52
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(OCCF)n3)n2)oc1C
InChIKey: SERFARPYHPYNFP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.57, ALogP 4.17, HBA 9, HBD 1, PSA 85.54, QED 0.44
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(CF)c(C)s3)n2)n1
InChIKey: BHHGCAUKPABREW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.62, ALogP 4.76, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CCc1sc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)n2)nc1CF
InChIKey: OJWQJNHSFUJYHV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 473.64, ALogP 5.01, HBA 8, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: DPXLCXOTWYKETD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.54, ALogP 3.79, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: DDWGBWGWGYPXLA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.43, ALogP 4.06, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Ic1cccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)c1
InChIKey: DUYCYXZOEGDUNB-SJORKVTESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-SJORKVTESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): O=C(CCO)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: FXDKQYLSAJPEQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.45, ALogP 3.43, HBA 6, HBD 2, PSA 92.93, QED 0.54
Compound (SMILES): Fc1ccc(C2C(c3ccncc3)NC3SCCN32)cc1
InChIKey: XGMVHNIBSBJMQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.39, ALogP 2.94, HBA 4, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ncc[nH]5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: BTWUCQCXSVMJKZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 20055 nM (pChEMBL 4.697999954223633)
Descriptors: MW 498.64, ALogP 4.19, HBA 7, HBD 3, PSA 102.07, QED 0.33
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: YAPPCPXCPKDGIM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): CN(C)CCCc1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1
InChIKey: SWEOHBUPPVVRBO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.5, ALogP 4.69, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): Ic1ccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)cc1
InChIKey: SFIZDMBLVRMOCD-SJORKVTESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: CCWKJFUTAIMLPZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 2, PSA 73.39, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIKey: BAHPJNWHTFCKKZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.7, ALogP 5.78, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)o3)n2)n1
InChIKey: RRBWHLMSVHYMJF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 425.56, ALogP 4.13, HBA 8, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(C)cc2n1
InChIKey: SKBSBBCMYNRFHX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 508.67, ALogP 5.83, HBA 6, HBD 3, PSA 82.18, QED 0.26
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5cccc(F)c5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: QWNBSJOCJVHVKS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC3)nc2c1
InChIKey: PZPRCQDQUVGRPJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.68, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: MNDIKUFVYLXDTF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 543.12, ALogP 6.12, HBA 6, HBD 2, PSA 73.39, QED 0.28
Compound (SMILES): COCCC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: XNVUSGWCJPEGQX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.48, ALogP 4.08, HBA 6, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: IBIAUAYUNZFZJA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.39, ALogP 3.69, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Cc1nc(SCc2cc(N3CCSCC3)cc(NCc3cccc(F)n3)n2)oc1C
InChIKey: VHXIGWBNHFNHHI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 445.59, ALogP 4.68, HBA 8, HBD 1, PSA 67.08, QED 0.42
Compound (SMILES): Cc1cccc(CNc2cc(N3CCSCC3)cc(CSc3nc(C)c(C)o3)n2)n1
InChIKey: ARDIAMNHXOVJPO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 441.63, ALogP 4.85, HBA 8, HBD 1, PSA 67.08, QED 0.52