lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BOGCSATYHBRXHJ-QGOWMMDNSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 787.93, ALogP 2.49, HBA 7, HBD 9, PSA 249.01, QED 0.06
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XWBRNSMEBVFPCQ-OWPQXHQJSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.75, ALogP 1.77, HBA 6, HBD 8, PSA 219.91, QED 0.09
Compound (SMILES): CC(C)CN(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BNZPCYOWIGDGEC-QPPBQGQZSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 2.31, HBA 4, HBD 6, PSA 162.13, QED 0.19
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BXISKCFZKFDZBJ-RWKPYQOYSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1035.26
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MPZBCRHSPRVKDV-VMWLZYTCSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LUQOZTLXVQPFIZ-CFISWMOGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1cccc2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RMFKHNJQZIJWFB-OFWUMIKJSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 885.04, ALogP 2.1, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(CCc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAUCQRSNYMACDX-RFGQXOGLSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KWPIUUZKSFAMEN-JQPNFWIWSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 911.08, ALogP 2.61, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: BCSZFYFJCSDJSC-BBMDXEPMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 859.99, ALogP 0.74, HBA 9, HBD 12, PSA 312.92, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ORVDMPNOTALZCE-OSKJDNRQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 916.1, ALogP 2.11, HBA 9, HBD 11, PSA 304.13, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CABFDYSIKQWOJM-APCIBVSVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FQTJPCALNKCVGR-HNBGBRIGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UDGOAEKUCJMDOD-SUXFWTRESA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 911.08, ALogP 2.61, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OHWLNOHOUKGMFT-SNBYGVJCSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FEUAEHZEYDDXNK-RMYZVQBTSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 885.04, ALogP 2.1, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BPZOCTPNCUTPGE-HVZIOCOXSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 849.99, ALogP 0.25, HBA 10, HBD 11, PSA 305.33, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BPZOCTPNCUTPGE-SOJKZLCYSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 849.99, ALogP 0.25, HBA 10, HBD 11, PSA 305.33, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ULBKJPIZMQDQBL-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QHXNOHMVHGSCFK-ZXPXEFADSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: LMKUCXMEOPPASU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FOEQHKOSOICMEF-QIELNMHASA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 601.68, ALogP 5.98, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2CCCCC2)CC[C@@]3(O)[C@H]1C5
InChIKey: UBVJHEKMLKBDNQ-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 438.57, ALogP 2.8, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2C4CC6CC(C4)CC2C6)CC[C@@]3(O)[C@H]1C5
InChIKey: LYUKLDQOCSAAMK-OIABEBCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.64, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZLHDSOVTSCMPOY-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 572.44, ALogP 3.44, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-FSTJURTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2I)CC[C@@]3(O)[C@H]1C5
InChIKey: HHORYSZRGCFXKS-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(I)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZISOIKOPLKBFRV-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZEFHXWPNPMUZMJ-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 450.51, ALogP 2.67, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Cl)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HRVGWDUFZULIOB-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 466.96, ALogP 3.18, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Br)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: YJXXUPOFOPPAEH-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.42, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ICTZOEZBPMQWSH-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 14.27 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.52, ALogP 2.53, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HFODSDRCVJYFFV-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 446.55, ALogP 2.84, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: GVNPFGAZPGVTKN-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 500.52, ALogP 3.55, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(OC)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WVTVPYABMLYHBG-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.55, ALogP 2.54, HBA 6, HBD 3, PSA 91.26, QED 0.59
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ANIPKBHQLXNORM-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447.54, ALogP 2.11, HBA 6, HBD 4, PSA 108.05, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N(C)C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: XHAMWGGTNUZLED-RDGDOILBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 34.91 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.59, ALogP 2.6, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(O)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: CXONYIWQLLTLGQ-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 448.52, ALogP 2.24, HBA 6, HBD 4, PSA 102.26, QED 0.54
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human alpha1beta2gamma2L GABA A receptor expressed in Xenopus laevis oocytes assessed as increase in current response by two-electrode voltage clamp assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: ZDDJRBHUFZCORZ-JQCMHQHXSA-L
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A2AR
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.79, ALogP 0.56, HBA 10, HBD 5, PSA 172.08, QED 0.31
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XOTIHNLKQLTTCS-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A2AR
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 477.84, ALogP 1.87, HBA 12, HBD 3, PSA 150.08, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at Homo sapiens (human) adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCC1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: AQFXWTYTJAHYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.61, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCC1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23.Cl
InChIKey: LWZPALMHAHIKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.65, ALogP 3.8, HBA 6, HBD 1, PSA 66.81, QED 0.71
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-TWLOVUBOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-HDDXYUSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-HHUAMSDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-IEEVTGIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: LOXUZEQLPYVKQR-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c3c([nH]c2c1)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: YXSHPPFCJPOWHN-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)CC1
InChIKey: GPRFWQGDRLPCOZ-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: DKGVOSFCHAMVHO-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 404.51, ALogP 3.34, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1
InChIKey: AQGUNNOFRISWLL-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.38, ALogP 3.79, HBA 3, HBD 2, PSA 88.99, QED 0.72
Compound (SMILES): N#Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: GGFOMXPLOGYLIO-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 415.5, ALogP 2.9, HBA 4, HBD 2, PSA 112.78, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)CC1
InChIKey: YRLSAGVJGNJNON-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: ZJIQEAXGKFPTII-IAGOWNOFSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition at human ERG by ion works screening assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): CSc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: IAKLMYSRERBHEH-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.58, ALogP 3.75, HBA 4, HBD 2, PSA 88.99, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(OC(F)(F)F)cccc4c3C2)CC1
InChIKey: VGFYFZDIJPOBAY-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 474.48, ALogP 3.93, HBA 4, HBD 2, PSA 98.22, QED 0.7
Compound (SMILES): CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: SPHFEUCZJLRVNK-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 434.54, ALogP 3.43, HBA 4, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: VXPOIFZDIIJPQO-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-MRXNPFEDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccccc1Cl
InChIKey: DFFKHQMOSUXPAS-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.89, ALogP 4.12, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccccc3Cl)n3nccc3n2)CC1
InChIKey: FISPOMCKBOYLEG-JOCQHMNTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.86, ALogP 3.81, HBA 6, HBD 3, PSA 80.27, QED 0.66
Compound (SMILES): Cc1nc2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2s1
InChIKey: MHAZFQTWVWWROD-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.52, ALogP 3.86, HBA 8, HBD 3, PSA 79.17, QED 0.49
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: NSKVOJSVXKFYHW-FQEVSTJZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.56, ALogP 3.62, HBA 7, HBD 4, PSA 95.38, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2)s1
InChIKey: LCYDFIUWKWJIDS-IBGZPJMESA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.58, ALogP 4.88, HBA 8, HBD 3, PSA 83.35, QED 0.37
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc2c(cnn2C)c1
InChIKey: DMBVYCDISNAJPU-INIZCTEOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.47, ALogP 2.83, HBA 8, HBD 3, PSA 84.1, QED 0.51
Compound (SMILES): Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(OCCN2CCOCC2)cc1
InChIKey: LYSVMDJSAMSOKD-FQEVSTJZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.58, ALogP 2.66, HBA 9, HBD 3, PSA 87.98, QED 0.48
Compound (SMILES): COCCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: JPEZXBCEWYKFBS-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.5, ALogP 2.97, HBA 8, HBD 3, PSA 84.74, QED 0.5
Compound (SMILES): CCc1c(NC2CCCNC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: JABUMBYVIQWISU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.88, ALogP 3.99, HBA 6, HBD 3, PSA 66.28, QED 0.62
Compound (SMILES): Cc1c(NC2CCCNC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: CKAYFBSKGOPXBW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.85, ALogP 3.74, HBA 6, HBD 3, PSA 66.28, QED 0.65
Compound (SMILES): CC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: SKGAUOWBHQMZOB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 267.33, ALogP 2.33, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CCC(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: JBKXXMSSWRLLLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 281.36, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: QFVWNWUBYUMAPA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone substrate
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 295.39, ALogP 2.96, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using androstenedione substrate
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CCC3)n3ccnc3)cc3c2N1CC3
InChIKey: VLMXTDCZRRXWOY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 307.4, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: AHCDMEKROUDJMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.32, ALogP 2.24, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3F)n3ccnc3)cc3c2N1CC3
InChIKey: NHDZFIXJLJTCML-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3cccc(F)c3)n3ccnc3)cc3c2N1CC3
InChIKey: VEXPHGLFRIHIPQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3ccc(F)cc3)n3ccnc3)cc3c2N1CC3
InChIKey: FXSNFIGIQZPGPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.39, ALogP 3.5, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIKey: QWICOJSARXCURX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DUGRTHFSQYWGTH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): N#Cc1cccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1
InChIKey: BODHDTKMCNGJSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.41, ALogP 3.23, HBA 4, HBD 0, PSA 61.92, QED 0.73
Compound (SMILES): N#Cc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DVQQMXGIBXDSQD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.41, ALogP 3.23, HBA 4, HBD 0, PSA 61.92, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3
InChIKey: DBXDVUDOGFEJMT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 329.4, ALogP 3.36, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C1CCc2cc(C(c3ccco3)n3ccnc3)cc3c2N1CC3
InChIKey: UGLUNZHVLDUSQJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): O=C1CCc2cc(C(c3cccs3)n3ccnc3)cc3c2N1CC3
InChIKey: JTFCIEGJRCZARB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.43, ALogP 3.42, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(c1cc2c3c(c1)CCN3C(=O)CC2)(n1ccnc1)n1ccnc1
InChIKey: VLMSXZSKSPXCKN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.4, ALogP 2.18, HBA 5, HBD 0, PSA 55.95, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: KUJMAODMTWXUGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 650.35, ALogP 4.71, HBA 8, HBD 1, PSA 119.43, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)N1CCOCC1
InChIKey: XCUHHFLCIVGCRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 616.29, ALogP 2.91, HBA 9, HBD 1, PSA 128.66, QED 0.36
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIKey: OXHAHXSAOMBNOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 543.83, ALogP 3.46, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cccc(OC)c1
InChIKey: XYZWCNYWABHTRK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 555.41, ALogP 2.94, HBA 10, HBD 2, PSA 146.68, QED 0.3
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl
InChIKey: FYDHNMUVDRWWCO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 589.86, ALogP 3.6, HBA 10, HBD 2, PSA 146.68, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: GKNRICGPGVNSOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.27, ALogP 4.07, HBA 8, HBD 1, PSA 116.19, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: OZBDTKLWBSATSN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 587.29, ALogP 4.46, HBA 8, HBD 1, PSA 116.19, QED 0.33
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIKey: NGLUZGYJAMFNPH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.57, ALogP 3.09, HBA 10, HBD 2, PSA 145.65, QED 0.28
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCO
InChIKey: KKURJWQDVAUNQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4534 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.45, ALogP 1.48, HBA 10, HBD 2, PSA 145.65, QED 0.51
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: CBJKZXKXUSTFHL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 629.7, ALogP 5.08, HBA 12, HBD 1, PSA 160.43, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: WSNWXTKIOPWVDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 601.65, ALogP 3.97, HBA 12, HBD 1, PSA 160.43, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: SNBHOBPELVBJFV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 511.52, ALogP 2.35, HBA 12, HBD 1, PSA 160.43, QED 0.29
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C)cn1
InChIKey: IBQQNRNUTUTRGT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 615.67, ALogP 4.28, HBA 12, HBD 1, PSA 160.43, QED 0.18