lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CP(=O)([O-])[O-])OCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: ABQFSBDLTVTJLP-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.31, ALogP 3.13, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2s1
InChIKey: XORBCGNEPZKHBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 421.49, ALogP 5.73, HBA 4, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)C1CCC1
InChIKey: KGXURCDXGLPKNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.6, ALogP 5.35, HBA 4, HBD 0, PSA 54.78, QED 0.44
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)C1CC1
InChIKey: SONOTECSQMLCET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.57, ALogP 4.96, HBA 4, HBD 0, PSA 54.78, QED 0.48
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)C(C)C
InChIKey: BRTJWZZNJHPWAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 459.59, ALogP 5.21, HBA 4, HBD 0, PSA 54.78, QED 0.46
Compound (SMILES): CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(O)O[C@@H](C[C@@]1(C)O)[C@H]23
InChIKey: CHBIIBKSFYKBAE-SZCSNYGCSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.56, ALogP 4.4, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): Nc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MWGDCDYWKZHXBL-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: BRJFZCXWKYXAOE-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCNCC2)cc1
InChIKey: PVOQKYVUWAHQSO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.41, ALogP 0.49, HBA 6, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C=O)CC3)cc2)c2ccccc2n1
InChIKey: DVAPUVGZYOTZOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.55, ALogP 2.39, HBA 7, HBD 2, PSA 125.9, QED 0.3
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: VOYWXVODQDUTJD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.57, ALogP 2.78, HBA 7, HBD 2, PSA 125.9, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: UZCHBPQXZPPPNZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.45, ALogP 0.75, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2ccccc21
InChIKey: ZJGVTBCFAZUUBP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.43, ALogP 3.98, HBA 5, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccc(F)cc4)cn3)CC2)c2ccccc21
InChIKey: VFJLDGUTFILMQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 418.43, ALogP 3.98, HBA 5, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4C(F)(F)F)cn3)CC2)c2ccccc21
InChIKey: NAQDRMCFXQUHPS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.44, ALogP 4.86, HBA 5, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(C(F)(F)F)c4)cn3)CC2)c2ccccc21
InChIKey: QCEFHOPUGXRBND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 468.44, ALogP 4.86, HBA 5, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): N#Cc1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZCBPOKGVMMAGFY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.52, ALogP 5.48, HBA 4, HBD 0, PSA 52.81, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: GYIIAGMRYYSGSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: SACCJQYKNINQME-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCC(c3cn(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: UHDWNJLWTHGBCP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.51, ALogP 5.34, HBA 4, HBD 0, PSA 44.85, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OYXZMSRRJOYLLO-RVOWOUOISA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3)c2)c2ncn(CCCO)c2n1
InChIKey: XPRAVWVEAFPXFC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.44, ALogP 3.36, HBA 7, HBD 2, PSA 99.65, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: OYZUGEDAXUYEJV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.47, ALogP 3.67, HBA 7, HBD 2, PSA 99.65, QED 0.49
Compound (SMILES): O=C(CCCCc1cccc(Oc2ccccc2)c1)CP(=O)([O-])[O-].[K+].[K+]
InChIKey: YWVMNNNQCNTPIX-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 348.33, ALogP 3.94, HBA 3, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): O=P([O-])([O-])CS(=O)(=O)NCCCc1cccc(Oc2ccccc2)c1.[K+].[K+]
InChIKey: KTBGTSMOBYNDGE-UHFFFAOYSA-L
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 385.38, ALogP 2.47, HBA 4, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(CCCN(O)C(=O)CP(=O)(O)O)cc2)cc1
InChIKey: IEWQBBWGDSJTPP-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 363.35, ALogP 2.99, HBA 3, HBD 3, PSA 98.07, QED 0.4
Compound (SMILES): O=C([O-])CC(=O)NCCCc1cccc(Oc2ccccc2)c1.[K+]
InChIKey: WMMPEDWPOKDWRL-UHFFFAOYSA-M
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 313.35, ALogP 3, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CC(=O)NP(=O)(O)OCCCc1cccc(Oc2ccccc2)c1
InChIKey: TUTAXVFHGXMUJY-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.32, ALogP 3.66, HBA 4, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)CC
InChIKey: QRXQVUIAEDXIOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 445.56, ALogP 4.96, HBA 4, HBD 0, PSA 54.78, QED 0.49
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)COC
InChIKey: GRNKMWBMVVXSOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.56, ALogP 4.2, HBA 5, HBD 0, PSA 64.01, QED 0.48
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)C(C)Cl
InChIKey: JUYPKXVIXYIXAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.01, ALogP 5.18, HBA 4, HBD 0, PSA 54.78, QED 0.42
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UQWUDXYPYWXKKT-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: RMYJBERGSQNQGT-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 474.47, ALogP 2.28, HBA 8, HBD 4, PSA 180.93, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MYXWNFHCAASTKL-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: LJJFKNOMQHHBEW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.63, ALogP 3.42, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: VNIVLVJMMLQGNQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.64, ALogP 4.08, HBA 7, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: WUOWVIUWLFFAMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.52, ALogP 2.04, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccc(C(F)(F)F)cc4)cn3)CC2)c2ccccc21
InChIKey: LVOTZBMOBBJKKI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.44, ALogP 4.86, HBA 5, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cnc(-c4ccccc4)nc3)CC2)c2ccccc21
InChIKey: FYAUIGWQHNRICF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ccc(-c4ccccc4)nn3)CC2)c2ccccc21
InChIKey: CGZDFXCZEPGXEE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4ccccc4)no3)CC2)c2ccccc21
InChIKey: OCGLBXLPRIRABM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 389.41, ALogP 4.04, HBA 5, HBD 1, PSA 84.67, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4occc34)CC2)nc1
InChIKey: SBGNBKAOBXLSTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccoc34)CC2)nc1
InChIKey: QJUIBOLEMOFYRT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4[nH]cnc34)CC2)nc1
InChIKey: XPUXVKSBEIUMDI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.45, ALogP 3.68, HBA 6, HBD 1, PSA 73.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
InChIKey: RPIALZPTIFOQGC-CXLNPQPMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type protease using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate after 5 mins by spectrophotometry
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 601.72, ALogP 2.23, HBA 8, HBD 3, PSA 143.5, QED 0.34
Compound (SMILES): COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: WMJKWWVIOIGGCK-DSITVLBTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.65, ALogP 4.5, HBA 4, HBD 2, PSA 76.82, QED 0.49
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccccc1)C(=O)C(C)Cl
InChIKey: SBNNKYIDZPBLAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.98, ALogP 5.17, HBA 3, HBD 0, PSA 45.55, QED 0.47
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: ISNVDXVHWSVHMS-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GUCIZQSDEMEOAP-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): O=C(Oc1cc(=O)[nH]c2ccccc12)c1ccco1
InChIKey: DBLROCQCWNGYTM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus A16
UniProt: Q82122
Assay: Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.23, ALogP 2.34, HBA 4, HBD 1, PSA 72.3, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccncc4)CC3)cc2)c2ccccc2n1
InChIKey: RPWIXTPWMSUQKW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.63, ALogP 3.47, HBA 8, HBD 2, PSA 138.79, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: IBMUIXAPDBZOLE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 555.65, ALogP 4.17, HBA 8, HBD 2, PSA 135.13, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DIUYYSMPEUKBTJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 452.53, ALogP 2.14, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4ccccc4Cl)no3)CC2)c2ccccc21
InChIKey: BRFHIYNXBGFEBI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 423.86, ALogP 4.69, HBA 5, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4cccc(Cl)c4)no3)CC2)c2ccccc21
InChIKey: YMZOTDNYVLHYOF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.86, ALogP 4.69, HBA 5, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc21
InChIKey: SMBZAHVWKGZUJJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 423.86, ALogP 4.69, HBA 5, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cc(-c4ccccc4)n[nH]3)CC2)c2ccccc21
InChIKey: ORWUHTPSOLYUEA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.43, ALogP 3.77, HBA 4, HBD 2, PSA 87.32, QED 0.65
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
InChIKey: ABOWEPDTQXMFNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.41, ALogP 4.43, HBA 3, HBD 1, PSA 29.33, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2c[nH]c(=O)[nH]c2=O)cn2c(C)c(C)nc12
InChIKey: QSPSYONCWQHOSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.46, ALogP 3.22, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: UVVMZEGRQRFIQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.9, ALogP 6.08, HBA 5, HBD 4, PSA 111.9, QED 0.24
Compound (SMILES): CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: DOQMKUCDLJZWHR-ZNZIZOMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.68, ALogP 4.89, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: CKMOOHFTUDCCKF-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 494.12, ALogP 5.54, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCO)c2cccc(Cl)c2)C1
InChIKey: HKDKSABTYAIAAX-VJTSUQJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.09, ALogP 4.76, HBA 4, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(F)c2)C1
InChIKey: LNAAAUKRCPJZJX-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.67, ALogP 4.9, HBA 4, HBD 2, PSA 62.83, QED 0.42
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)C(C)Cl
InChIKey: XRQATIZLYUTCBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.97, ALogP 5.31, HBA 3, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)C(C)Cl
InChIKey: GNLMRVPBBDXJBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.43, ALogP 5.82, HBA 3, HBD 0, PSA 45.55, QED 0.4
Compound (SMILES): Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(C(=O)O)c1.[Na+]
InChIKey: COXHNIHYGBWVHI-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.43, ALogP 2.31, HBA 8, HBD 5, PSA 189.88, QED 0.23
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: WCAVPXPSGHGFCU-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KKHVMQXDZXAZND-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Cl)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VVUXDFLGOLNVTN-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): CCNC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: XQTUJUSPSCMEOC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.62, ALogP 2.97, HBA 7, HBD 3, PSA 137.93, QED 0.32
Compound (SMILES): CCN(CC)C(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: GKURRRNPHZGWQU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554.67, ALogP 3.7, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: BWCDPDUCUGVEMN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.56, ALogP 2.87, HBA 7, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2ccccc21
InChIKey: MLBFATLZLFHWGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.43, ALogP 3.57, HBA 5, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cnn(-c4ccccc4)c3)CC2)c2ccccc21
InChIKey: JWUXLJHTMUHDTO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 388.43, ALogP 3.57, HBA 5, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cn(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: MWHRYDCCCKQECA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 388.43, ALogP 3.57, HBA 5, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4)s3)CC2)c2ccccc21
InChIKey: SHOUTWIQZOXPRB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.48, ALogP 4.5, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)c2ccccc21
InChIKey: VUPDMJLETWSFDS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.48, ALogP 4.5, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12
InChIKey: LAFOUUWSNUQMPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.5, ALogP 4.7, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cccn2)cn2c(C)c(C)nc12
InChIKey: NVTYARUVRYHLSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.45, ALogP 4.37, HBA 5, HBD 1, PSA 47.15, QED 0.6
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: NMKSBEVTNZMDAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccccn2)cn2c(C)c(C)nc12
InChIKey: CGEKXOQYPSFQKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.47, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: YCAMYJGGAXTJHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.44, ALogP 3.76, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: FCYPCFSFYDNWLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.34, ALogP 3.29, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: VQBCAPWCMULUPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.83, ALogP 5.37, HBA 5, HBD 4, PSA 121.13, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: XYLXTYJZHSXFMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.83, ALogP 5.67, HBA 4, HBD 4, PSA 111.9, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: XQRRQHCJEABQOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.79, ALogP 5.5, HBA 4, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: LSPPAYVNCGWEHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.86, ALogP 6.51, HBA 4, HBD 4, PSA 111.9, QED 0.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZHWWUNQUSCAJKE-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OOCZYZNDKCLOHE-OUGPXSNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1022.18
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OOCZYZNDKCLOHE-RWHXLNGPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1022.18
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-NEIMRPMKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-KARZDNGNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NUEQNUVEEKTGQM-GTBIJRGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-QLXMJECZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-KJOXKCFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-ZYVZXDBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-UEXUGAHTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZRHXLSSEARQJOU-RWMGUQEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1591.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VNTJATGNGDRIFN-YHJYOBJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1534.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZRHXLSSEARQJOU-JDALMQQOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1591.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVKSMTBVJXMWFD-LKXMEDRNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1593.82
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1
InChIKey: DJXFZKXYKKBTDR-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.46, ALogP 3.91, HBA 4, HBD 0, PSA 39.5, QED 0.68
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(Cl)c2F)C1
InChIKey: MQGYNBTVJAUBDI-TVZXLZGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.11, ALogP 5.55, HBA 4, HBD 2, PSA 62.83, QED 0.36