lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3c(Cl)cncc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: IRJJBDYCMMABGP-MJUSNMNVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 875.8, ALogP 6.38, HBA 11, HBD 4, PSA 153.29, QED 0.1
Compound (SMILES): Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3csc(-c4ccc(F)cc4)n3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
InChIKey: QHMRYQPPHBYFRG-CDBJLFHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 836.91, ALogP 5.3, HBA 11, HBD 4, PSA 153.29, QED 0.11
Compound (SMILES): COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c(Cl)cn1
InChIKey: RGGXAEJCXZWVDT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.39
Compound (SMILES): O=C(c1cccnc1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: MNCBMBGKEPQQPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.96, ALogP 4.58, HBA 8, HBD 1, PSA 81.51, QED 0.44
Compound (SMILES): CCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: ISLPOODMKBFJHI-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.2, ALogP 4.76, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)S(C)(=O)=O)ccc2o1
InChIKey: IGBQSHUDVMPGDB-YVURAWIMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.62, ALogP 2.48, HBA 8, HBD 2, PSA 135.75, QED 0.54
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5nccc6ccccc56)CC4)c(=O)c23)C1
InChIKey: PEZLPONMALCRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XIFDEBVFTXMLPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 439.59, ALogP 2.28, HBA 8, HBD 0, PSA 53.84, QED 0.61
Compound (SMILES): O=C(c1cscn1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: BILMIPXQRPJSTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.99, ALogP 4.64, HBA 9, HBD 1, PSA 81.51, QED 0.43
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c5c(sc34)CCCC5)cccc12
InChIKey: LLPTWYAVHXNSIY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.53, ALogP 5.39, HBA 5, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): CC(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: FIWWBPRAMLSHCJ-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.2, ALogP 4.62, HBA 4, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: OWEBZHHXEPQWQW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XIPQHWUSDHTXOO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3CCCC3)CC2)CCCCC1
InChIKey: OBSDVVFBNIQZHH-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 593.21, ALogP 4.76, HBA 4, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CCC(CC)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: SPTBAJCBSVWTGK-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 595.23, ALogP 5.01, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCO/C(O)=C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1
InChIKey: SJKZIIKSPQOQEM-SUZWILKISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.59, ALogP 3.88, HBA 7, HBD 2, PSA 131.4, QED 0.25
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c23)C1
InChIKey: FREWUHPTJYJHEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.57, ALogP 2.14, HBA 8, HBD 0, PSA 68.4, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: DOSWXEACORUGRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.59, ALogP 2.58, HBA 7, HBD 0, PSA 44.61, QED 0.65
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCC1(C2)OCCO1
InChIKey: DNBOGKGAPBUQGX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.31, ALogP 0.7, HBA 6, HBD 3, PSA 122.16, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1
InChIKey: UHGVBEUDRRTCAK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 339.85, ALogP 5.74, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: STCXDCJXIRPBMF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 384.84, ALogP 5.65, HBA 4, HBD 1, PSA 72.24, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCN)cc1
InChIKey: YVVNAYUSFCYGPS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 235.39, ALogP 2.9, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QPXWSOVNNLBWQP-SEYDZQODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.52, ALogP 0.25, HBA 8, HBD 3, PSA 147.16, QED 0.51
Compound (SMILES): CO/C(O)=C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1
InChIKey: KJNKAEBLBUKXKW-QRUUQNQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.56, ALogP 3.49, HBA 7, HBD 2, PSA 131.4, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1
InChIKey: GSQPMKQJTMHIFH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.72, ALogP 4.4, HBA 3, HBD 0, PSA 43.14, QED 0.61
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)c3ccc(Cl)cc3)ccc2o1
InChIKey: SJUKWYCPDNSFFP-HFVAWESISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.08, ALogP 5.7, HBA 6, HBD 2, PSA 122.17, QED 0.17
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5nsnc5c4)CC3)c2c1
InChIKey: UHFIBCWVGOXCKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.92, ALogP 4.3, HBA 6, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1
InChIKey: WYRYPKHMUJUPOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.88, ALogP 5.67, HBA 5, HBD 1, PSA 64.84, QED 0.45
Compound (SMILES): COc1cc(C(=O)NC[C@@H]2CCC[C@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIKey: GLFVOIXTBZKQBV-AEFFLSMTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 in HeLa-T5 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 540.02, ALogP 5.29, HBA 8, HBD 1, PSA 104.82, QED 0.34
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5-c5ccccc5)CC4)c(=O)c23)C1
InChIKey: DNMGOZBEOGRHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 485.66, ALogP 3.94, HBA 7, HBD 0, PSA 44.61, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Oc5ccccc5)CC4)c(=O)c23)C1
InChIKey: MKZCDYQNWTXAOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 501.66, ALogP 4.06, HBA 8, HBD 0, PSA 53.84, QED 0.4
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5OCc5ccccc5)CC4)c(=O)c23)C1
InChIKey: MDXDUERQAFAILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 515.68, ALogP 3.85, HBA 8, HBD 0, PSA 53.84, QED 0.37
Compound (SMILES): N#Cc1cnc2cnc(NC3CCCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UZSGXMBGJBAMDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.84, ALogP 5.39, HBA 5, HBD 2, PSA 73.63, QED 0.63
Compound (SMILES): N#Cc1cnc2cnc(NCCCN3CCCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QAESMTHQNRYDHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.91, ALogP 4.94, HBA 6, HBD 2, PSA 76.87, QED 0.52
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1
InChIKey: OUCJGZCXQWDKNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444, ALogP 2.92, HBA 7, HBD 0, PSA 44.61, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)N(C(C)C)C(C)C)C1)N2
InChIKey: OKTOVKZHGZZQQT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 441.53, ALogP 3.49, HBA 6, HBD 1, PSA 91.15, QED 0.78
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HHQQFGUUXXGZAZ-SDNWHVSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.2, HBA 4, HBD 1, PSA 96.03, QED 0.26
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: CHYZRHIUOPZURH-RVDMUPIBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 2.99, HBA 3, HBD 2, PSA 90.19, QED 0.44
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIKey: ZYFCBNRMJSUWQQ-DTQAZKPQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 299.42, ALogP 3.36, HBA 3, HBD 1, PSA 56.13, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)N(C)OC)C1)N2
InChIKey: UJYFDONPXMKNGJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.42, ALogP 1.86, HBA 7, HBD 1, PSA 100.38, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: PFRWTUNRAYXAMT-QMHKHESXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.5, ALogP 2.73, HBA 9, HBD 1, PSA 123.44, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3CC3)CC2)CCCCC1
InChIKey: GSHQVUPUAPAKNZ-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.16, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIKey: CHTXZFMNJNXIMG-LFIBNONCSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.92, HBA 3, HBD 1, PSA 62.12, QED 0.68
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1cccc(OC)c1
InChIKey: FASXXJDAWKMQRZ-RVDMUPIBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 3.3, HBA 3, HBD 1, PSA 62.12, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: NPUFUXHUZGWJII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: PKVYBWGFOWKFHZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487, ALogP 3.84, HBA 9, HBD 1, PSA 84.87, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: AQEIGFROUMAUCQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.04, ALogP 4.15, HBA 9, HBD 1, PSA 101.94, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: GUCRUSFOVGPMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.64, ALogP 3.06, HBA 8, HBD 0, PSA 53.84, QED 0.56
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5OCC(C)(C)C)CC4)c(=O)c23)C1
InChIKey: RWUZHFAQAJYRLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.69, ALogP 3.69, HBA 8, HBD 0, PSA 53.84, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: UVKGPLGMKBLTRI-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 567.17, ALogP 4.37, HBA 4, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-LCYFTJDESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)o1
InChIKey: GUOMINFEASCICM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 188.18, ALogP 2.64, HBA 2, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2F)o1
InChIKey: GRMHOKHCKXBRIB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 206.17, ALogP 2.78, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCc1ccc(O)cc1
InChIKey: NGCQHIVRBTVJEF-MAHDSEGOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 911.26, ALogP 12.36, HBA 9, HBD 4, PSA 169.72, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)NC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: CEUJNXFFAXGTPT-ZUXLDMMCSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 954.28, ALogP 11.24, HBA 9, HBD 6, PSA 209.82, QED 0.02
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1)N1CCCCC1
InChIKey: GKGBVZBCZGFQAG-SDHOMARFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 551.64, ALogP 3.39, HBA 8, HBD 1, PSA 114.25, QED 0.29
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C(C)C)N1CCC1
InChIKey: QYVDGKMGELXWPY-ORBLICNNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 455.55, ALogP 1.32, HBA 8, HBD 1, PSA 114.25, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2O)o1
InChIKey: MAXSFQOAJDMVSP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 204.18, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: GEPQBTPKIOBUQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.01, ALogP 3.76, HBA 9, HBD 1, PSA 101.94, QED 0.46
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IBNSIFQELQQCOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4ccccc4c3)CC1)nn2Cc1ccccn1
InChIKey: SJRILSZPAVZTBJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.03, ALogP 6.36, HBA 5, HBD 1, PSA 45.98, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: LIQUWRAXEZXWSH-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.12, ALogP 3.59, HBA 4, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccccc2)C1=O)N1CCCC1
InChIKey: BLAMGKZNSCFCSV-AATZCTEQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.47, ALogP 1.77, HBA 6, HBD 2, PSA 107.82, QED 0.53
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1cccnc1
InChIKey: UIBIPJLWIWSEAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccncc1
InChIKey: UKPQBXBRAZORDP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: YEPYWJVSKQEIQZ-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 567.17, ALogP 4.23, HBA 4, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCNc2cc(Cl)ccc2Sc2ccccc2)cc1
InChIKey: OMXZKFBYKODQDU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.1, ALogP 7.86, HBA 2, HBD 1, PSA 12.03, QED 0.27
Compound (SMILES): C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: QNAFPYDKFXMDEI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.88, ALogP 7.87, HBA 2, HBD 1, PSA 12.03, QED 0.27
Compound (SMILES): Cc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ROBFJTHBLVFFRU-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.54, ALogP 2.28, HBA 3, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): Cc1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: GBVMXOSKPULQIA-OGBKAESYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.49, ALogP 2.08, HBA 6, HBD 2, PSA 107.82, QED 0.52
Compound (SMILES): COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IJBLEYQIRUDPCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1
InChIKey: OKDUGJHFJLEGLC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398, ALogP 6.56, HBA 2, HBD 1, PSA 12.03, QED 0.34
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: OHCGXQWQIAAFLW-QJBLPMDESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.61, ALogP 1.1, HBA 8, HBD 3, PSA 154.58, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: XUFDYUSOQQYQRL-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 233.18, ALogP 2.55, HBA 4, HBD 1, PSA 93.58, QED 0.65
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: YPSFOQSJNMXHOO-OTUOPVNPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.55, ALogP 0.43, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLIAJZQKKBOFJR-WNJXVAICSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to P2Y12 receptor expressed in human platelets from 0.047 to 50 nM
Measurement: Kd = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 648.25, ALogP 1.12, HBA 14, HBD 7, PSA 269.9, QED 0.08
Compound (SMILES): C=CCCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CYIAELNFWIVCQL-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 258.27, ALogP 3.6, HBA 3, HBD 1, PSA 59.67, QED 0.63
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: JSLLIKPZGONZEJ-VLYBMZSBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 635.7, ALogP 0.93, HBA 9, HBD 3, PSA 175.31, QED 0.33
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ITXGNTGSRFVVNR-QAQHGHTOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.63, ALogP -0.5, HBA 9, HBD 3, PSA 175.31, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)/C(C#N)=C(\Nc1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: YUCRWVKPUACQSH-UQWHDRFCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 571.62, ALogP 4.71, HBA 9, HBD 2, PSA 137.14, QED 0.29
Compound (SMILES): O=C(C1CC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: GWWSLIWDJZAGKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.55, HBA 7, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): O=C(CN1CCOCC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: SYFRNAVGZFKJNN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.01, ALogP 3.47, HBA 9, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): Cc1cc2cc(NC(/C=C(\O)c3nccs3)=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: OIAVQZSKNFKFSE-YVUGPFRESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.64, ALogP 4.61, HBA 7, HBD 2, PSA 111.27, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIKey: KVRCAGKHAZRSQX-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.23, ALogP 0, HBA 6, HBD 1, PSA 126.69, QED 0.47
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccn1
InChIKey: KLQRCGQZHOHLSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: WSIJSXPGSZVXCG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 504.12, ALogP 8.14, HBA 3, HBD 1, PSA 21.26, QED 0.16
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c23)C1
InChIKey: DZLBBCSPRJHXIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.62, ALogP 3.42, HBA 7, HBD 0, PSA 44.61, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PKRAENCMWFWKSB-IEKJTBOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 657.86, ALogP 3.52, HBA 7, HBD 6, PSA 171.01, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1
InChIKey: SIUMEPYYYNRSSX-BGVJURHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 625.81, ALogP 3.34, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1
InChIKey: HGTBDLWIYIDEEH-XFFZJAGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 2.46, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: UXNXHAOFURMXED-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 488.12, ALogP 8.16, HBA 2, HBD 1, PSA 12.03, QED 0.18
Compound (SMILES): CCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: ZMIBXISIJZMTLR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.8, ALogP 4.84, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCn3cnc4sc5c(c4c3=O)CCN(C)C5)CC2)c1
InChIKey: MQMNWSMVVMWOMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.61, ALogP 2.29, HBA 9, HBD 0, PSA 63.07, QED 0.55
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: PVUPOHSYLLDPPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 453.61, ALogP 2.59, HBA 8, HBD 0, PSA 53.84, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 613.8, ALogP 3.2, HBA 6, HBD 5, PSA 150.78, QED 0.18
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CN3CCCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: BSMRZSCNJDHFBT-GGXMVOPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 604.7, ALogP 3.36, HBA 8, HBD 3, PSA 126.25, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccnc1
InChIKey: ALVGMCFQOGIUFY-WQLSENKSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: UHZPWPNEOYJJHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.58, ALogP 6.79, HBA 2, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): CCCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XBVVQFDKYKYIDI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.83, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-NXUYJXEMSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): N#CCc1ccc(-c2ccccc2Cl)o1
InChIKey: JONVMIWKIWKSNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 217.66, ALogP 3.67, HBA 2, HBD 0, PSA 36.93, QED 0.77
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: WNMPCOLHJBPQIT-LPJOVXIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.56, ALogP 0.92, HBA 8, HBD 3, PSA 134.27, QED 0.53
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XCXIJZOLTHUEGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 507.58, ALogP 3.3, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6c5OCC6)CC4)c(=O)c23)C1
InChIKey: UZHXJUBRPSNHMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.6, ALogP 2.2, HBA 8, HBD 0, PSA 53.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIKey: PSLFQKRPFOCZHR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 272.18, ALogP 3.54, HBA 3, HBD 1, PSA 59.67, QED 0.93
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccsc56)CC4)c(=O)c23)C1
InChIKey: JNACHWYMQYDBPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.65, ALogP 3.48, HBA 8, HBD 0, PSA 44.61, QED 0.46
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1
InChIKey: HIBUHKNMTZCDMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: XMHRXPMKDALTSG-RDCPFAOESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 548.6, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWXHXSGGYYPQQA-DLQHCIPZSA-N
Target: Actin, cytoplasmic 1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O93400
Assay: Inhibitory activity against actin assembly in xenopus by polymerisation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1794.18
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: CZDSIXCHSGROMW-WFEOIHIASA-N
Target: Actin, cytoplasmic 1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O93400
Assay: Inhibitory activity against actin assembly in xenopus by polymerisation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1958.31
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: XYTWFMUYPXCVRU-ZSRRLVKDSA-N
Target: Actin, cytoplasmic 1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O93400
Assay: Inhibitory activity against actin assembly in xenopus by polymerisation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2018.36
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PHTIQAVQWWOKNF-RNEDXEELSA-N
Target: Actin, cytoplasmic 1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O93400
Assay: Inhibitory activity against actin assembly in xenopus by polymerisation assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1784.14
Compound (SMILES): COc1ccc(-c2ccccc2)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: AECCHTQUIJEKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.68, ALogP 3.94, HBA 8, HBD 0, PSA 53.84, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: QDMMSURIMGYFRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1)C(N)=O
InChIKey: CQROOOCGOIVXPW-XHTVKGDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 897.09, ALogP 2.91, HBA 7, HBD 9, PSA 268.78, QED 0.03