lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: FCODAEYPNNQDQH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.47, ALogP 2.77, HBA 6, HBD 1, PSA 89.4, QED 0.66
Compound (SMILES): CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: KBZBWMIJRAOKSO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.49, ALogP 3.16, HBA 6, HBD 1, PSA 89.4, QED 0.62
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
InChIKey: PKUREZXQXDANPA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.52, ALogP 3.55, HBA 6, HBD 1, PSA 89.4, QED 0.62
Compound (SMILES): CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: YZUUNTCUAMHFQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.52, ALogP 3.55, HBA 6, HBD 1, PSA 89.4, QED 0.58
Compound (SMILES): CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
InChIKey: FSNVWNQXKNFHPF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.47, ALogP 2.91, HBA 6, HBD 1, PSA 89.4, QED 0.64
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(C3CCCC3)c2)N=C1N
InChIKey: APLGTNIWHISFNN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.48, ALogP 3.23, HBA 6, HBD 1, PSA 89.4, QED 0.66
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: GCIHPVGAAJVLEF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.42, ALogP 2.24, HBA 6, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: UDYLXYFIJLPZAV-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.45, ALogP 2.54, HBA 6, HBD 1, PSA 84.47, QED 0.77
Compound (SMILES): Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O
InChIKey: AWSZXXRYNSNVQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 363.45, ALogP 2.54, HBA 6, HBD 1, PSA 84.47, QED 0.77
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: GAYCZOAOOLHOPO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.47, ALogP 2.8, HBA 6, HBD 1, PSA 84.47, QED 0.76
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(C)s1
InChIKey: VLFTWHOZHAMTTE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.5, ALogP 3.11, HBA 6, HBD 1, PSA 84.47, QED 0.74
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N
InChIKey: ABAOMGTVATUZIR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.86, ALogP 2.89, HBA 6, HBD 1, PSA 84.47, QED 0.75
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1
InChIKey: ZWXIWSLPGZVVNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.89, ALogP 3.2, HBA 6, HBD 1, PSA 84.47, QED 0.74
Compound (SMILES): CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIKey: QKCQMQCRKHZUPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.48, ALogP 2.83, HBA 7, HBD 1, PSA 101.54, QED 0.66
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: AOGBXAFIKRFUPJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.43, ALogP 2.84, HBA 5, HBD 1, PSA 71.58, QED 0.79
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: VCKGJRZFNMIOEB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.42, ALogP 2.98, HBA 5, HBD 1, PSA 71.58, QED 0.72
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIKey: SXYPETJOWBBGQK-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.42, ALogP 2.98, HBA 5, HBD 1, PSA 71.58, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIKey: JCEVTYZGXQGFEM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.58, QED 0.71
Compound (SMILES): COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PDTDVARFGYKUMS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.46, ALogP 2.85, HBA 6, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N
InChIKey: NXXHXFSKVSTXAG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.42, ALogP 2.24, HBA 6, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-QFIPXVFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1
InChIKey: SYHWIMVHWVXBDN-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 422.49, ALogP 3.57, HBA 6, HBD 1, PSA 88.65, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1.Cl
InChIKey: BTUOOXPZOVNPMF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIKey: UFNDAMPQZLFUFY-NLFFAJNJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.97, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: RMCXSXUPSMUNGA-NHHGTILHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 602.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Br)c1
InChIKey: LIODVMHGQVYESL-NHHGTILHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.53
Compound (SMILES): Cl.O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XWCRBEYCIKMNSO-JIMVDJGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1.Cl
InChIKey: DWPNKFGOPCMQPA-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: YNKHKFRVSKZOFC-IQELHQNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: OUYHOJRQDCJGKJ-IQELHQNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 502.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: GVQOZXIRFMKSTJ-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 273.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cl.O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MKBMLMVJNQPFKC-NCFDXLCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 865.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): Cl.O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEUBDVMAWKJQAB-QTJUMRCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 526.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1.Cl
InChIKey: BEMLTQBXQXGYNK-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 467.61, ALogP 1.78, HBA 6, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: USWPHVRQAASSRK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.48, ALogP 4.02, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIKey: LVKQNSIMDFNLNA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
InChIKey: CNDQNTONAJHECD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: CWPRVVDOSCKMSI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1
InChIKey: OWAXXHRQPWGNTG-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase reporter assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.5, ALogP 4.2, HBA 5, HBD 1, PSA 71.95, QED 0.7
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1ccccc1)C2
InChIKey: ZHHLHBNBIKLLJG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha-2B adrenergic receptor by NIMH PDSP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.OC12CC3CC(CC(C3)N1Cc1cccc(F)c1)C2
InChIKey: LPAMOYXJLQSGRI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor by NIMH PDSP
Measurement: Ki = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cl.c1ccc(CN2C3CC4CC(C3)CC2C4)cc1
InChIKey: HXOMGUPFBWZKBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of M4 muscarinic receptor by NIMH PDSP
Measurement: Ki = 1784 nM (pChEMBL 5.75)
Descriptors: MW 227.35, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.Fc1cccc(CN2C3CC4CC(C3)CC2C4)c1
InChIKey: ZILQWXOKQUVSTI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor by NIMH PDSP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.34, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(Cl)c2)c1
InChIKey: UAYPWJGHCQAPDA-BEFAXECRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccccc2Cl)c1
InChIKey: JVSYUOBMDVYGPZ-BEFAXECRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-VBHUFULTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cc(F)cc(Cl)c2)c1
InChIKey: WCMZHGFWPJYQKM-KUHUBIRLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 442.91, ALogP 3.29, HBA 5, HBD 3, PSA 72.2, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: FPFMCMNHOVBMLD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of C57BL/6 mouse plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.52, ALogP 4.48, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: XFWNXRYYGPIPLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.67, ALogP 3.56, HBA 9, HBD 1, PSA 105.48, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: PARUULGUCQEWNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxyquinoline
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 3.23, HBA 8, HBD 2, PSA 114.69, QED 0.63
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: LDYDIGPGIRJQAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.39, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VRFBKBFDZDKNBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.33, ALogP 5.46, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-LBPRGKRZSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cells preincubated for 15 mins followed by 8-oxo-dGTP substrate addition measured after 15 mins by luminescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: BKDNDBILDOURLT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.46, ALogP 3.55, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: WSOGWKHXEPNCKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter plates (Corning, catalog number #3686) using a total volume of 50 ul of an assay buffer composed of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1.75 mM Na3VO4. Various concentrations of the test compound or vehicle controls were pre-incubated for one hour with 0.055 ug/ml of the human p38alfa (SAPKa) enzyme (obtained from University of Dundee). The reaction was started by addition of biotinylated ATF2 substrate and ATP in concentrations around their Km values (final concentration 0.62 uM and 60 uM respectively) and took place for one hour at 25 C. Addition of the detection reagents, streptavidin XL665 and anti-phosphoresidue antibody coupled to Europium cryptate, caused the juxtaposition of the cryptate and the XL665 fluorophore, resulting in fluorescence energy transfer (FRET). The FRET intensity depends on the amount of bounded cryptate antibody, which is proportional to the extent of substrate phosphorylation.
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 403.44, ALogP 3.9, HBA 5, HBD 2, PSA 93.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCCC1
InChIKey: PXHGZEDOCKTIJR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: SBBODXSOBKNATM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of C57BL/6 mouse plasma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
InChIKey: UIBPLELQTBSRIZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of C57BL/6 mouse plasma
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.61, ALogP 5.9, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: GWCQNKRMTGVYIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
InChIKey: LKGPFICOQRIBQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: UXUZJUVHUCEQEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 344.41, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: IMGJLJWXTHYHIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: DXGSMGNKLUGXSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: POTYSOHJWQONMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: UPQGJGUWDNSFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cnccc21
InChIKey: FAZGGKLCXUKDNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as stimulation of [3H]-arachidonic acid release
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: BITPGBVYMGUDFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.92, ALogP 5.07, HBA 6, HBD 1, PSA 54.69, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2
InChIKey: DRKGLYHLBGWKHL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of first bromodomain of BRD2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.29, ALogP 2.94, HBA 3, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccccc1
InChIKey: BHAXDAUULXCVEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 173.21, ALogP 2.96, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2c(C)noc2C)c1
InChIKey: PQDJCPDVQWLFCE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 215.25, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): CCOc1cccc(-c2c(C)noc2C)c1
InChIKey: WXDQJUHQGQVRKB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 217.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.26, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1cccc(C(C)O)c1
InChIKey: FXWIWZBTSLATJR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 46.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(OCC)cc(-c2c(C)noc2C)c1
InChIKey: JIXMVLQGJGPIIG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 289.33, ALogP 3.53, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)O)cc(-c2c(C)noc2C)c1
InChIKey: GAMMHRRBGXCHRX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 261.28, ALogP 3.06, HBA 4, HBD 1, PSA 72.56, QED 0.92
Compound (SMILES): CCOc1cc(C(C)=O)cc(-c2c(C)noc2C)c1
InChIKey: MFVHCTKKQRFPQC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 259.3, ALogP 3.56, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(C)O)c1
InChIKey: AONNGYBECNOVTK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.32, ALogP 3.41, HBA 4, HBD 1, PSA 55.49, QED 0.92
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZOPNBMMVVZRSGH-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.45, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) expressed in human 132N1 cells measured for 90 secs by Fura-2 AM dye based calcium mobilization assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CJRASSAFVIXUOU-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 268.27, ALogP 3.06, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: LNNUARHMSLSGCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 510.73, ALogP 4.78, HBA 8, HBD 1, PSA 65.99, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: VJMBYBQPXIEJEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 524.75, ALogP 5.17, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: BEVLYTXQQMBLNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.77, ALogP 6.23, HBA 7, HBD 1, PSA 62.75, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: OUKWLRHRXOPODD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 621.91, ALogP 6.02, HBA 9, HBD 1, PSA 69.23, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: XFAXSWXKPQWHDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 635.94, ALogP 6.27, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: PMHNIDJCQQOZAE-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 581.85, ALogP 5.1, HBA 9, HBD 1, PSA 69.23, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: JCPFHRAFMALJIB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.78, ALogP 5.56, HBA 8, HBD 1, PSA 65.99, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XUKROCVZGZNGSI-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel expressed in human HEK 293 cells by patch clamp assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ZPHDWPCDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1637.91
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1
InChIKey: YFQFHHCYQKYDBC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1Z3
Assay: Inhibition of human HCN3 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.49, ALogP 2.42, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: DTKPMZLHSRTKNJ-AWEZNQCLSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 313.46, ALogP 3.23, HBA 4, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YVEPCRMWSAAWMS-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZUMLKTASSKFUKL-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YXNNODYJPHMGGQ-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: LOKQCBKLWIHJHQ-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: HWBMJMGWPHJILX-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1
InChIKey: WXJTUZBQJKNORV-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1 in Tris buffer at pH 8 using OMPF as substrate
Measurement: IC50 = 16440 nM (pChEMBL 4.78000020980835)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-REMOFRLVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QIXXUKXLULSIND-TTZRXDBLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1614.87
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-DQMVLKBGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPMRXEMNCQTEFU-RPZSHQLJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1648.93
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-TUQJLTHMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1678.96
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PCOKLAQIKLJNCC-PPQOTRBLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1678.96
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-VJLATZRLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZWDCQOWLWNRGRH-LWNGEPAASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1090.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-UVDDJNJYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QGPLCSNQORHDTQ-VQFDOSOCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst4 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1120.37