lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCCCC2)cc2ccccc21
InChIKey: BJSRZLQQZKFWNU-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.63, ALogP 3.79, HBA 5, HBD 1, PSA 57.58, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: NYXNXOSWSITQDA-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1109.59 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.6, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2)cc1
InChIKey: COTQUFSBYWGOIV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.57, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: RRPJYWDXMJNRSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.19, ALogP 3.04, HBA 7, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2)cc1
InChIKey: VRMVSYUYAWQPOU-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.57, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1
InChIKey: GLSCKISDOLHCSX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 434.61, ALogP 4.86, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN(C)CCc2c[nH]c3ccccc23)CC1
InChIKey: VXWHRINFFXWLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.04, ALogP 3.78, HBA 5, HBD 3, PSA 86.62, QED 0.4
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1
InChIKey: ZYMJMWREXWNTOA-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8111.11 nM (pChEMBL 5.090000152587891)
Descriptors: MW 435.59, ALogP 4.25, HBA 4, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCC[C@@H]2C(N)=O)cc2ccccc21
InChIKey: HIGFKWYFHAAARQ-WTEVXDJOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.65, ALogP 2.65, HBA 6, HBD 2, PSA 100.67, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(CCCCCCCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1
InChIKey: ABBXOBHUMXCOGM-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 593.81, ALogP 5.03, HBA 7, HBD 1, PSA 87.12, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: GSEYLMTUUMJITR-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.78, ALogP 2.91, HBA 7, HBD 1, PSA 94.96, QED 0.43
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCN(c3ccccc3)CC2)cc2ccccc21
InChIKey: YELQSMXPCPMVON-RHKQRFKBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.74, ALogP 4.52, HBA 6, HBD 1, PSA 60.82, QED 0.45
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21
InChIKey: VFYJTXFWAIHDFH-OOSCYNTBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.79, ALogP 2.96, HBA 7, HBD 2, PSA 103.75, QED 0.45
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: ZWZGWXZGAUJLHN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CC(C)CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: KGMWKNNGHUFCIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c2ccc(F)cc2)cc1
InChIKey: PMLBVNNUFYWONH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.51, ALogP 4.52, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: KVJRSKCVVRBOEU-ZSHCYNCHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.44, ALogP 2.6, HBA 4, HBD 2, PSA 63.13, QED 0.9
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCC1
InChIKey: QFYMDUCDSOJYQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.48, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: OBRCTJIHUOXVQH-MYJAWHEDSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.8, ALogP 1.94, HBA 4, HBD 3, PSA 76.38, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCNCC1
InChIKey: ZIMIAHCDUBSDDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.8, ALogP 0.57, HBA 5, HBD 3, PSA 79.62, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNC3)Oc3ccccc32)cc1
InChIKey: VJIOWLHENKXJHM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.47, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: SCNMSNVYVPITRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.89, ALogP 3.32, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: GKICFSXEQRMXJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1C
InChIKey: WNCQWOMFQNVVTP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O
InChIKey: PPPGYYODAWSTAS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCO)CC1
InChIKey: KWSPYXNYRZLERW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.97, ALogP 3.46, HBA 5, HBD 3, PSA 87.82, QED 0.38
Compound (SMILES): c1ccc(NNc2ccccc2)cc1
InChIKey: YBQZXXMEJHZYMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 3.13, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)CC1CCCCC1
InChIKey: IBRXADXIBGLHBF-KBJUPQRZSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.73, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): CCC(Cc1ccc(O)cc1)c1ccc(O)cn1
InChIKey: FDYBANGDFXKEOP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 243.31, ALogP 3.23, HBA 3, HBD 2, PSA 53.35, QED 0.87
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: RIRPGHWQRIGDKZ-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.28, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CC[C@H](c1ccc(O)cn1)[C@@H](CC)c1ccc(O)cc1
InChIKey: ARZNLQCBMDYYDU-HOTGVXAUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 271.36, ALogP 4.18, HBA 3, HBD 2, PSA 53.35, QED 0.86
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
InChIKey: PXUAIMJAHKAYPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)cc2)cc1)C(=O)O
InChIKey: WMMXNIPBRIKWTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1
InChIKey: WXHIYPPCEREDIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 528.58, ALogP 4.94, HBA 5, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccnc(NC3CCCCC3)n2)cc1
InChIKey: JUYFMQINWBENQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.29, HBA 5, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)nc(NC3CCCCC3)n2)cc1
InChIKey: BCMZXSHMAQFFQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 2.39, HBA 6, HBD 2, PSA 115.04, QED 0.83
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIKey: LUTLDXKHISCIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.59, ALogP 6.15, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1c(F)cccc1F)CC2
InChIKey: INDRAENKCMLXOC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in presence of 5% human serum
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCC3)n2)cc1
InChIKey: YYVXKMPRWKMQAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 372.37, ALogP 3.5, HBA 5, HBD 0, PSA 69.15, QED 0.82
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3cccc(C(=O)O)c3)cc2c1
InChIKey: SBZHDIQQBIXXRZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)CC2
InChIKey: DKRWTSSIUWFPPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.25, ALogP 2.8, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: XAYOEIVNFJSYCT-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.82, ALogP 3.59, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: NPFBGJGIMZERER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 418.49, ALogP 4.94, HBA 4, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: MMZRUVLLFMTCOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.39, ALogP 1.64, HBA 8, HBD 2, PSA 164.88, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CC(=O)N(c1cccc(C(=O)O)c1)C2
InChIKey: TWDIDUBNRWACLI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.43, ALogP 7.14, HBA 5, HBD 1, PSA 92.87, QED 0.26
Compound (SMILES): CN(CC1(O)CCCCC1)C(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: RQQIFDGCFKRDKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 492.59, ALogP 4.8, HBA 4, HBD 2, PSA 60.74, QED 0.61
Compound (SMILES): CC(C)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: KLKCPIJDMUXRSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.48, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): O=C(CCc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1)NC1CCCCC1
InChIKey: QEZDZADMWFLFMM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 3.16, HBA 7, HBD 2, PSA 109.84, QED 0.77
Compound (SMILES): COC(=O)CCc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1
InChIKey: QVOODYQAHMMUQF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.29, ALogP 1.89, HBA 8, HBD 1, PSA 107.04, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)cc(-c3ccccc3)n2)CC1
InChIKey: VJCPWAGJJGLJKV-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 527.58, ALogP 1.42, HBA 8, HBD 4, PSA 161.4, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KNBUJJVQJZAVBH-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 567.64, ALogP 2.6, HBA 8, HBD 3, PSA 150.4, QED 0.39
Compound (SMILES): CSc1nc(NCCc2ccc(Cl)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JDNVJUSNBIBSPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12
InChIKey: RTSVNZKUVGQOHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): CC(C)CC(=O)NCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LBQQKNDWRKPEEW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.35, ALogP 2.58, HBA 4, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: GAVCCTCYBHZELT-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 540.57, ALogP 1.55, HBA 8, HBD 3, PSA 158.6, QED 0.34
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: XZVGETAASKRSBI-DOTOQJQBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.48, ALogP 2.5, HBA 7, HBD 4, PSA 118.97, QED 0.33
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UDJPTWYRKLFZEK-PYUWXLGESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.49, ALogP 2.98, HBA 7, HBD 4, PSA 136.04, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12
InChIKey: XPSAWMZPZSEDQE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.4, ALogP 1.97, HBA 4, HBD 2, PSA 52.54, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cncn1)c1ccccc1
InChIKey: VMMGFPNGNCDEDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.59, ALogP 4.79, HBA 6, HBD 2, PSA 80.01, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1ccnc1)c1ccccc1
InChIKey: PFTYUXPUTSSSAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: FNZJPCKNJWRWME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 4.97, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KDHTWIHDCLTOLE-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 584.67, ALogP 3.21, HBA 8, HBD 2, PSA 147.6, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1
InChIKey: UDMWGWVSQAZLRW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.49, ALogP 4.43, HBA 5, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(C)CC2)c1
InChIKey: FVIXHGNADRAUSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.48, ALogP 1.53, HBA 3, HBD 3, PSA 85.29, QED 0.43
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BKMXMTVDPMXZJQ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 609.72, ALogP 3.31, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: HMGFDJBXYCYBGR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.76, ALogP 3.49, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(Br)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: FKOXURHFSVXVQQ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.37, ALogP 3.82, HBA 7, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: DDHSIUUOIYFUOU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12798 nM (pChEMBL 4.889999866485596)
Descriptors: MW 352.46, ALogP 3.75, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: AVFYUSOOXDDQAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.49, ALogP 3.92, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: GIEBQTVDYXTBCS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6072 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 0, PSA 33.53, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)CC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: TVKCCIBAUDHHBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8185 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.61, ALogP 4.42, HBA 6, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIKey: LENLWAUYDUESCL-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.31, ALogP 5.9, HBA 3, HBD 0, PSA 30.27, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GCFNWXIWUPLMFX-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.7, ALogP 2.88, HBA 8, HBD 2, PSA 141.61, QED 0.4
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GQEMPYFNXSTCGG-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 651.8, ALogP 4.44, HBA 8, HBD 2, PSA 141.61, QED 0.27
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccncc3)nc2n1CC1CCCCC1
InChIKey: XJDPFZZXEVNDLY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.56, ALogP 4.27, HBA 7, HBD 1, PSA 81.93, QED 0.63
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: GHZHZIJXYOTTAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12134 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.55, ALogP 4.21, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): CN(C)CCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: SULKMHQPINMVTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6134 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.55, ALogP 3.69, HBA 5, HBD 0, PSA 27.54, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YOYRUEPKCFQJGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.62, ALogP 2.41, HBA 5, HBD 3, PSA 97.76, QED 0.3
Compound (SMILES): CCOC(=O)CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HYSCSNBHRFKTPX-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.35, ALogP 4.51, HBA 5, HBD 0, PSA 56.57, QED 0.6
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4ccnc4)CC3)nc3ccccc32)cc1
InChIKey: ZQXPNWSXFWKXRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: YGQQBKYVKLZEMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5219 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 0, PSA 38.88, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)C[C@H](C)O1
InChIKey: NGRDCHBJZRZZLT-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cc1nocc1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: HFKKYUGYNZFCQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.5, ALogP 2.63, HBA 6, HBD 0, PSA 81.23, QED 0.82
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JRFWLUDRJQGQJB-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.51, ALogP 1.72, HBA 7, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: UZTWTKGFIWIYEJ-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.66, ALogP 2.59, HBA 7, HBD 3, PSA 123.35, QED 0.28
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C
InChIKey: VZVRQYQYNAGBRS-IZGRCODESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.67, ALogP 3.23, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: YNLWVRZQLQGABT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 392.91, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: DNRRPNHABAPADP-IYBDPMFKSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2
InChIKey: PLZZTYZARDIULX-XZOQPEGZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 495.6, ALogP 1.85, HBA 7, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): CCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: QKUYWGQZOKYCIF-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.68, ALogP 2.68, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: JRVZLAIIMIAJLW-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 602.63, ALogP 3.47, HBA 6, HBD 3, PSA 103.67, QED 0.31
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)CNC4CCOCC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: FPIHGNRFSYHNCI-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.7, ALogP 2.66, HBA 7, HBD 2, PSA 109.74, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: WPCAMMJNSYIKTA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.53, ALogP 7.93, HBA 4, HBD 3, PSA 92.18, QED 0.22
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5OCc5ccccc5)c4)c3c2)c1
InChIKey: AFKZEIRPJTZMPR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 581.68, ALogP 7.82, HBA 4, HBD 3, PSA 99.35, QED 0.17
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1
InChIKey: GSJTVZQBMSRLKT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): CCN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: QEIUUWQTMLQILI-PIIMJCKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 3.16, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
InChIKey: AZPNIOXCMXPLKP-FVQHAEBGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP 2.77, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccccc1
InChIKey: ZKTZVPARPDWOAO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin) in presence of [33P-gamma]ATP by scintillation counting
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 172.23, ALogP 2.69, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: YUZALEJJOXEEJU-FRPAHBMMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIKey: WSZHJFHSCUWOJZ-YZXAJQSBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: KYLOBHXXQOZRKK-FICVDOATSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QHYJAWUVFKMSLX-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: UBMPKJKGUQDHRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 12.39 nM (pChEMBL 7.909999847412109)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](N)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: LLXKGEZATBEMEI-UQKRIMTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 383.48, ALogP 1.05, HBA 5, HBD 4, PSA 125.3, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: WVLFDKVQERNIRE-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 483.55, ALogP 1.08, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: JCOOBICVPDFZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 1.901 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): COC1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: HTHFNFRVDYWDQC-PKNBQFBNSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 222.72, ALogP 3.92, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIKey: QMGRHEZANABNDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 7.194 nM (pChEMBL 8.140000343322754)
Descriptors: MW 397.56, ALogP 7.56, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: DBNKUVNDIMWAQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 389.52, ALogP 4.15, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YUHXGDPKYPIVGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 465.62, ALogP 5.39, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): C[N+](C)(C)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: IMGVCSBBBFXMLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 374.46, ALogP 3.27, HBA 3, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13.[I-]
InChIKey: WUXJLCUBICWNSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 388.49, ALogP 4.26, HBA 3, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3cccc(C(N)=O)c3)c3ccccc3n2)n1
InChIKey: GTNLXSLOAUBPKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.4, ALogP 3.84, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3sccc3n2)n1
InChIKey: WNARUZYWHVAKOP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.39, ALogP 4.2, HBA 6, HBD 1, PSA 63.59, QED 0.61