lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)O1
InChIKey: PVLHOJXLNBFHDX-NRMOICLNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 460.74, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(F)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: PXDNXAJIBKDHBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 587.66, ALogP 5.89, HBA 8, HBD 0, PSA 98.8, QED 0.21
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2cncn2C)ccc1C#N
InChIKey: MEIORMXCPJHTLF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.51, ALogP 5.47, HBA 4, HBD 0, PSA 44.85, QED 0.44
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncn2C)ccc1C#N
InChIKey: DHZKPYBJOKIQKB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccc(C#N)cc2)Cc2cncn2C)ccc1C#N
InChIKey: LHWICKVSXZYOBN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.52, ALogP 5.35, HBA 5, HBD 0, PSA 68.64, QED 0.42
Compound (SMILES): O=C1N(CCCCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCCCO
InChIKey: HSHYCDVIHVMARS-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.83, ALogP 5.33, HBA 5, HBD 4, PSA 104.47, QED 0.16
Compound (SMILES): COc1cc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc(OC)c1OC
InChIKey: FDDMPZZHBROSPE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.55, ALogP 5.02, HBA 10, HBD 1, PSA 106.84, QED 0.33
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: NQDCDWVUSPOECA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
InChIKey: MJPRZTFMWHJGMK-FFILHAAMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 547.73, ALogP 2.79, HBA 7, HBD 5, PSA 150.22, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
InChIKey: WQDOEYAJPUSQCH-RXYILKCJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 548.72, ALogP 1.86, HBA 8, HBD 5, PSA 153.46, QED 0.11
Compound (SMILES): Cc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGNNQDAQBISHQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CCCCS(=O)(=O)N(Cc1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: RUWICLXYVHAHLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.75, ALogP 5.44, HBA 9, HBD 0, PSA 115.87, QED 0.19
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cncn32)c1OC
InChIKey: RCNSCNAAOXUJHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.82, ALogP 4.61, HBA 6, HBD 1, PSA 60.68, QED 0.57
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)c(OC)cc23)c1
InChIKey: OUYVTZBZGJXGRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 569.64, ALogP 6.86, HBA 8, HBD 1, PSA 88.38, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SNBXECZRNHIPEF-AHUYCMNKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3013.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GYRCDZQVSQABEQ-NYPOGKOPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2562.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WYLCVGJZRPKUMG-SFFOARMMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1705.97
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIKey: KEJQXHVQMSWRIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.49, ALogP 5.28, HBA 6, HBD 1, PSA 69.92, QED 0.45
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)c1
InChIKey: PSDFJKFTKVCJJB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.48, ALogP 5.55, HBA 4, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(F)c1
InChIKey: SXZREBMMGUVYHI-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 740.89, ALogP 6.15, HBA 5, HBD 4, PSA 122.21, QED 0.09
Compound (SMILES): NCCCCCN1C(=O)N(CCCCCN)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: BIEJTDFFXMXWIH-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 496.7, ALogP 2.93, HBA 5, HBD 4, PSA 116.05, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RVXSASLSNHDASC-OSWDIKPLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Compound was evaluated for its ability to displace radiolabeled glucagon
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3358.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DCRYTZBMARURHD-YILASRLDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed for inhibition of [125]glucagon specific binding.
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2701.11
Compound (SMILES): Cn1cncc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UECDXBYNFSLTKG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 462.98, ALogP 6.97, HBA 4, HBD 0, PSA 44.85, QED 0.27
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIKey: INVYLRFQZDSPQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.58, ALogP 5.51, HBA 5, HBD 0, PSA 78.99, QED 0.32
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1
InChIKey: HJYJTJPDPDETSI-JYIVOWJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.76, ALogP 2.32, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RAHJVTVWCZJSBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.54, ALogP 6.32, HBA 4, HBD 0, PSA 44.85, QED 0.32
Compound (SMILES): Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)C1CCCCC1
InChIKey: CVCCWHNZLSJYQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.56, ALogP 6.45, HBA 4, HBD 0, PSA 44.85, QED 0.37
Compound (SMILES): CN(Cc1cncn1C)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IFNOMGKCZUCMJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.44, ALogP 4.75, HBA 4, HBD 0, PSA 44.85, QED 0.53
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChIKey: MNLRNQODLJLCSB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 523.56, ALogP 5.3, HBA 9, HBD 1, PSA 97.61, QED 0.31
Compound (SMILES): COc1ccc(/N=C(\N)Nc2ccc3c4c(cccc24)CC3)c2ccccc12
InChIKey: AZZRFSWIWLKNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Blockade of synaptosomal sodium channels, inhibition of [14C]guanidinium ion flux into CHO cells expressing Type II sodium channel
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.45, ALogP 5.16, HBA 2, HBD 2, PSA 59.64, QED 0.39
Compound (SMILES): CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1
InChIKey: PDOCBJADCWMDGL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in HEK293 cells assessed as reversible current depression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.69, ALogP 3.44, HBA 5, HBD 1, PSA 58.28, QED 0.82
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2C(C)C)C1
InChIKey: CKBIMPTXKZDQRF-LSEIOZHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 863.08, ALogP 2.42, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(CC)cccc2C1
InChIKey: UCEDVUCWTGZIBO-OZVANVAISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 849.05, ALogP 1.86, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(C)cccc2C1
InChIKey: OOSNQUCZYVUCLJ-UTDSWYALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 835.02, ALogP 1.61, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): COC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: MEBSTASXWKTLJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.28, ALogP 3.28, HBA 6, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: DBKRGAVAZKUHPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.25, ALogP 3.19, HBA 5, HBD 2, PSA 115.28, QED 0.68
Compound (SMILES): CCCOc1ccc2c(Sc3cccc(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
InChIKey: TWYHKSBHPXEEHI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 491.57, ALogP 6.07, HBA 7, HBD 1, PSA 79.15, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(=O)O
InChIKey: BBCYFIOJHQSCHP-IBGZPJMESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 420.55, ALogP 3.96, HBA 4, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1cccc2ccccc12)C(=O)O
InChIKey: PLUHAFCOXWJCJG-VWLOTQADSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 7631 nM (pChEMBL 5.119999885559082)
Descriptors: MW 504.63, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: TWBVBLFAEWNYQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.48, ALogP 4.73, HBA 9, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIKey: LTMNIPISSYOICK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.47, ALogP 5, HBA 7, HBD 1, PSA 79.15, QED 0.46
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: IQZCODLAPFPVNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RVXPVQXGMBCWPD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.55, ALogP 6.19, HBA 5, HBD 0, PSA 68.64, QED 0.31
Compound (SMILES): COc1ccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc4c(cc23)OCO4)cc1OC
InChIKey: MRISGPUEHMXCRJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.55, ALogP 5.02, HBA 10, HBD 1, PSA 106.84, QED 0.33
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: NGSRYSDZRCBGIJ-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 502.66, ALogP 4.03, HBA 4, HBD 3, PSA 84.24, QED 0.35
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: WWTSWTPNILRSJX-XDZXDJIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 466.62, ALogP 3.24, HBA 4, HBD 3, PSA 84.24, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CVVMIBPWQAJFQU-XEWGCOIWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2695.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HABLXTVBIQQLFS-AGWJQGOJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 2667.05
Compound (SMILES): CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: PYXFVCFISTUSOO-NKYJHZBASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-17beta-estradiol to estrogen receptor (unknown origin)
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2OC(C)C)C1
InChIKey: MVMAKQFHVHUSJT-CRIWUZRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 879.08, ALogP 2.08, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YSSAHKASSSTFFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 2.22, HBA 5, HBD 2, PSA 121.07, QED 0.69
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC
InChIKey: JWRGNFHTVQYFTF-GOSISDBHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 1785 nM (pChEMBL 5.75)
Descriptors: MW 406.52, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Nc1c(Cl)cc2c3c(cccc13)C(=O)N([C@@H]1CN3CCC1CC3)C2=O
InChIKey: BEQOAESAWXOIEI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 355.83, ALogP 2.77, HBA 4, HBD 1, PSA 66.64, QED 0.63
Compound (SMILES): CCC(NC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)O
InChIKey: VSOSWTSSQXUBFF-MDPVMXJCSA-N
Target: Gastricsin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04073
Assay: Inhibition of enzyme pepsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.7, ALogP 1.78, HBA 6, HBD 5, PSA 170.77, QED 0.19
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-CIEVZJJWSA-N
Target: Gastricsin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04073
Assay: Inhibition of enzyme pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): OC1CCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: WJLCJQFFVFMHDV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.56, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): O=C1CCCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HOFCUPDJDPFAJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.58, ALogP 4.84, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1
InChIKey: MDZYCFGFUYNVSV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was evaluated for the receptor binding activity in rabbit artery vascular smooth muscle cells expressing Endothelin A receptor
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 316.4, ALogP 4.76, HBA 4, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C)C(=O)O
InChIKey: DMEGSOYYABSRKY-FQEVSTJZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 3313 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.57, ALogP 4, HBA 4, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): COC(=O)CNC(=O)c1ccc(C(=O)N(C)C)cc1
InChIKey: ZWVJLHBALJEXDG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.28, ALogP 0.29, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc1OC
InChIKey: QLKHVLXMFAFDAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: KQXDJQMJSLGBDM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.52, ALogP 5.96, HBA 4, HBD 0, PSA 61.92, QED 0.34
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]
InChIKey: KYZQHPHXYFTWRL-KQZFZZGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 596.73, ALogP 2.31, HBA 7, HBD 6, PSA 205.2, QED 0.1
Compound (SMILES): C=C(CN=[N+]=[N-])[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PCEIHHFYEOOESP-WXIAYYLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 622.77, ALogP 4.26, HBA 7, HBD 5, PSA 194.2, QED 0.09
Compound (SMILES): CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs in presence of NH2-Gly3 nucleophile by SDS-PAGE method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C=C=CCNCCCNCCCNCC=C=C
InChIKey: MXBZDDOCCZCAAJ-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C0L6
Assay: Tested for in vitro binding affinity against polyamine oxidase after intraperitoneal administration in the rat liver
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 235.37, ALogP 1.22, HBA 3, HBD 3, PSA 36.09, QED 0.35
Compound (SMILES): CCOC(=O)c1cccc(CN2C(=O)N(CCCCCO)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IZMLLFHMZHNYNG-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 574.72, ALogP 4.21, HBA 6, HBD 3, PSA 110.54, QED 0.21
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: QVLACFTWGMNBKP-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 518.65, ALogP 3.74, HBA 5, HBD 4, PSA 104.47, QED 0.29
Compound (SMILES): CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C
InChIKey: SHCBCKBYTHZQGZ-BPPFZSPTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.41
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(CO)n32)c1OC
InChIKey: PHSKAHODMOJUMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 398.85, ALogP 4.1, HBA 7, HBD 2, PSA 80.91, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: UIYSOVBHBZVODQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.37, ALogP 2.82, HBA 5, HBD 2, PSA 115.28, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQKRRUDWJUIGNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.45, ALogP 2.53, HBA 6, HBD 1, PSA 112.12, QED 0.67
Compound (SMILES): CSc1ccc(C(=N)N)s1
InChIKey: AXSQTCBARFBKPH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 172.28, ALogP 1.75, HBA 3, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCC1SC1C/C=C/CCCCCCCC(=O)O
InChIKey: ISTUPYGVVTUHMK-DHZHZOJOSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.25
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccccc2)C1
InChIKey: YRBNPVDPNYJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 384.5, ALogP 3.1, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: DITXJRIVUJRJED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C1CCCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: SFFNAPDJGZFCCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.6, ALogP 4.56, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C1CCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QCSMZUDZLGLVEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.55, ALogP 4.45, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)oc3ccccc23)c1
InChIKey: JFCHYHCFMYNCBT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was evaluated for the receptor binding activity in rabbit artery vascular smooth muscle cells expressing Endothelin A receptor
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.34, ALogP 4.29, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(Oc2ccccc2)c1)C(=O)O
InChIKey: VQPPLCCRWVWYKW-LBAQZLPGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.55, ALogP 3.94, HBA 5, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)C(O)(CO)CN=[N+]=[N-]
InChIKey: LUPQNEFFSGNMEI-JVVKWOIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 656.79, ALogP 2.42, HBA 9, HBD 7, PSA 234.66, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-YLSALNBJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): C=C=CCNCCCCNCC=C=C
InChIKey: IKSQCMLJDHRWOA-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C0L6
Assay: Tested for in vitro binding affinity against polyamine oxidase after intraperitoneal administration in the rat liver
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 192.31, ALogP 1.63, HBA 2, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)C(C(=O)O)C(C)C)cc1OC(C)C)C(=O)O
InChIKey: GADWNXYBFKBSDB-AIBWNMTMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.61, ALogP 3.91, HBA 5, HBD 3, PSA 133.24, QED 0.38
Compound (SMILES): Nc1c(Cl)cc2c3c(cccc13)C(=O)N([C@H]1CN3CCC1CC3)C2=O
InChIKey: BEQOAESAWXOIEI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: 5-hydroxytryptamine 4 receptor agonist activity in the rat esophageal muscularis mucosae
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 2.77, HBA 4, HBD 1, PSA 66.64, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: PAF agonism was measured as the IC50 for aggregation of washed rabbit platelets after incubation for 30 min at 37 C.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1
InChIKey: CZYCVFVPVVVOCW-CLXDUWGSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Thromboxane A2 synthase inhibitory activity was measured from inhibition of thromboxane B2 production in human platelet microsomes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 708.29, ALogP 6.68, HBA 10, HBD 0, PSA 111.57, QED 0.04
Compound (SMILES): CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: MZWKRRCORZDFMD-AANPHTAWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Thromboxane A2 synthase inhibitory activity was measured from inhibition of thromboxane B2 production in human platelet microsomes
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 766.32, ALogP 7.37, HBA 11, HBD 0, PSA 137.87, QED 0.03
Compound (SMILES): CCCCC/C=C/CC1SC1CCCCCCCC(=O)O
InChIKey: PRVGLLXLXIWUKA-JXMROGBWSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.25
Compound (SMILES): CC(C)=C1C2C=CC1C1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)C21
InChIKey: NKIPFKDLBWSFQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.99, ALogP 2.79, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIKey: VUPXZFYWVQJPTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 441.96, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccc(Cl)cc3)C2)c1)N1CCCCC1
InChIKey: QGXORMKPUWUKLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.94, ALogP 4.96, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1cccc(CN2CCC(c3ccccc3)C2)c1)N1CCCCC1
InChIKey: GSDNUWIKENUUCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.49, ALogP 4.3, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): ClCCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: UJRNYHKHPUWWMJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.75, ALogP 3.58, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of phosphodiesterase 1C at 100 uM
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: WJSWWRWWSHTCGS-VMPITWQZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 309.15, ALogP 4.88, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCCCCCCCCCOc1ccc(COCC(=O)COc2cccc(CC(=O)O)c2)cc1
InChIKey: YGAOQYZVWFPWJL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 470.61, ALogP 6, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CCCCCCCCCCOc1ccc(CCC(=O)COc2cccc(C(=O)O)c2)cc1
InChIKey: IEAOOTAXRGVZFV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.58, ALogP 6.49, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: ILQHFOKYOSAZBJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity at human cloned Alpha-1B adrenergic receptor in chinese hamster ovary cells by [3H]prazosin displacement.
Measurement: Ki = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 441.53, ALogP 3.59, HBA 8, HBD 1, PSA 106.95, QED 0.45
Compound (SMILES): COc1cc2nc(NCCSSCCNC(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: FNKMCGSVNLLYKM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity against Alpha-1B adrenergic receptor was determined in isolated spleen tissue from rat
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.56, ALogP 3.05, HBA 10, HBD 3, PSA 124.53, QED 0.3
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: WVBIKKISLVDOOW-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC31R measured as percent cAMP accumulation at the concentration of 50 uM
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): Cc1ccc(-c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PECOITPCKXVJMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.39, ALogP 2.37, HBA 5, HBD 1, PSA 101.77, QED 0.79