lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIKey: ZZFYPMWQKLOJIR-MRXNPFEDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 3.46, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc1
InChIKey: PFUFYTLQYUUPMX-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.45, ALogP 1.8, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O
InChIKey: MGPQYGIRNDXSAA-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.42, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: KZZUIFPIPUBRFP-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.56, ALogP 2.37, HBA 8, HBD 3, PSA 126.43, QED 0.37
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIKey: ZPXIXTUFRVGRJR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.48, ALogP 7.53, HBA 2, HBD 3, PSA 70.23, QED 0.29
Compound (SMILES): Cc1cccc(COc2nn3c(C4CC4)nnc3c3ccccc23)n1
InChIKey: OBPPXGLDCMXNDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3ccccc23)nc1
InChIKey: DZPQKPSHACGLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.35, ALogP 3.13, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: QUJXZUAZZBHKQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCC(c3ccc(F)cc3)c3ccc(F)cc3)c21
InChIKey: WFEGXUFMYIXSFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 458.55, ALogP 6.91, HBA 3, HBD 2, PSA 45.15, QED 0.3
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)nc23)c1
InChIKey: PHVFHKTZGHFXKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of phospholipase C gamma1 by Epidermal growth factor receptor, from human A431 carcinoma cell vesicles
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.29, ALogP 3.62, HBA 8, HBD 2, PSA 93.44, QED 0.44
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCOc3ccccc3)c21
InChIKey: OMPBZSLBVKDSJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.45, ALogP 4.49, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: VTUWUYTVHRWRGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.24, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: GWHJGQOFENGDAG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511.59, ALogP 7.25, HBA 2, HBD 3, PSA 70.23, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)nc2ccccc21
InChIKey: GCYHJDAGQVPRHQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.56, ALogP 6.92, HBA 4, HBD 2, PSA 68.18, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1N(C)C
InChIKey: XXZHOVOIXXUDMA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.61, ALogP 6.98, HBA 4, HBD 2, PSA 62.19, QED 0.33
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)cc1
InChIKey: ZPSBXQBYCQOCEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 357.42, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1cccc2c1c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: YBDWNOIXXLVZJU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCC(c3ccccc3)c3ccccc3)c21
InChIKey: BLNORRZQXAGKJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 422.57, ALogP 6.63, HBA 3, HBD 2, PSA 45.15, QED 0.33
Compound (SMILES): CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
InChIKey: FKHYYOUFMJBLAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 311.49, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccco4)nn23)cc1
InChIKey: YXMJFMIXRKCUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccs4)nn23)cc1
InChIKey: IKQBVJXRVSTRPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O
InChIKey: WIOHNTSOYPKJIX-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.34, ALogP 2.88, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CN(CCCCCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JSGZMSIWSMQIMZ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 583.47, ALogP 4.31, HBA 8, HBD 0, PSA 161.04, QED 0.19
Compound (SMILES): COc1ccc2c(c1)NCCN([C@@H](C(=O)NO)C(C)C)S2(=O)=O
InChIKey: OQWWHTLOLOTDPO-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 343.41, ALogP 0.64, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): O=C(CN1CCNc2ccccc2S1(=O)=O)NO
InChIKey: WSGAVYSGAQDOGU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.3, ALogP -0.39, HBA 5, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: VJMXGRAYTDRKAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VZYMGVKXGSEFDE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.8, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.57
Compound (SMILES): CCN(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: PFCZOJVSEVCLSM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.77, ALogP 2.67, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCCc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: VEGNKKKSMRIUEO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.7, ALogP 6.69, HBA 3, HBD 3, PSA 56.4, QED 0.28
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: HTAGYDAMQNRLDD-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 551.62, ALogP 2.31, HBA 10, HBD 3, PSA 152.73, QED 0.2
Compound (SMILES): COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1
InChIKey: WQAXQECJUSMGPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481, ALogP 4.28, HBA 5, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): CC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SWPRXXOOLHFIKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.72, ALogP 4.63, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)nc2ccccc21
InChIKey: JEHFSWVYSWOUGS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.56, ALogP 7.22, HBA 3, HBD 2, PSA 58.95, QED 0.35
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1c(Cl)cccc1Cl
InChIKey: SWMQMMKSNGBXQC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.43, ALogP 8.22, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: SSDNULNTQAUNFQ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 193.12, ALogP 1.37, HBA 5, HBD 0, PSA 110.07, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: BYKGYPUOJVMANL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.73, ALogP 2.03, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QWWROXMUIPPNDK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.85, ALogP 3.84, HBA 4, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): CC(C)N(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QTKCBHAFOZUUOB-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.8, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1O
InChIKey: ORGWNUPARMWEHX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.54, ALogP 6.62, HBA 4, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: QZDWWRKBDPYMIP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: UYFJLIAMUDWHLY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.64, ALogP 6.89, HBA 2, HBD 3, PSA 53.16, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: ARQJRBOKOVYIDP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.68, ALogP 6.65, HBA 3, HBD 3, PSA 56.4, QED 0.31
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: FEFNNGHDRQMMNY-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 537.59, ALogP 1.92, HBA 10, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: APVXBLPJSJGGAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.74, ALogP 4.99, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): CCC(O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: PZFVISYBXMCPDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.76, ALogP 4.87, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1C(F)(F)F
InChIKey: TWQFYJWGVCIFRO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.53, ALogP 7.94, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CCCCCCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: OZNHRYSPMWXMET-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 479.75, ALogP 8.53, HBA 2, HBD 3, PSA 53.16, QED 0.21
Compound (SMILES): COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CEEIIGPEJDLELP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNCc1ccccc1)c1ccccc1
InChIKey: FEQVVFFTAHNCJG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.64, ALogP 6.63, HBA 2, HBD 3, PSA 53.16, QED 0.33
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4C(=O)OC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GZKMGJWQSRSTMU-MKYKQAKUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 577.65, ALogP 4.09, HBA 10, HBD 1, PSA 128.12, QED 0.27
Compound (SMILES): NC1=NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: UPCDLAYRPHHNOB-DQSJYHHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in Guinea pig brain membranes
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 734.9, ALogP 2.13, HBA 12, HBD 6, PSA 182.62, QED 0.27
Compound (SMILES): N=C(N)[C@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HPTFPXLXBSYPMG-STSJCENXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Opioid receptor mu 1 antagonistic activity in guinea pig ileum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.48, ALogP 0.59, HBA 6, HBD 5, PSA 128.82, QED 0.38
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: JDNRAJORTMVTCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.45, ALogP 5.93, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: PWLAEHXFQCNKSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: YGLAUESDHXXPSW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 523.56, ALogP 1.53, HBA 10, HBD 3, PSA 152.73, QED 0.24
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-OBDNUKKESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): COc1ccccc1C(=C/C=C/C(=O)NCCCCc1cccnc1)c1ccccc1OC
InChIKey: CPGHLTGASAARCO-GIJQJNRQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.56, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)ccc(Cl)c3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: OZJHCSVHKOBCRK-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.67, ALogP 4.71, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cc(Cl)cc(Cl)c3)C(=O)NC2=O)c2ccccc21
InChIKey: UVTLOYATPTULIH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)cccc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: XWAKXCPKEGUXKX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: CLXFVMFIGPNKDW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.67, ALogP 7.36, HBA 2, HBD 3, PSA 53.16, QED 0.29
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4C(c5ccc(C)cc5)=NO[C@H]4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZLRHRSKKAAKFLO-LILWHGISSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 637.74, ALogP 6.78, HBA 9, HBD 1, PSA 120.17, QED 0.19
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4CCCCN3O4)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YYHQFJUAVZVBQY-RNAHPLFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 561.69, ALogP 5.87, HBA 8, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-KHKYQDNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: FQPGLEJBVZRHEH-WKDJKUHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 666.24, ALogP 4.17, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(F)cccc1F
InChIKey: WTLQAIXBBCWLQT-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 653.75, ALogP 3.48, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(I)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
InChIKey: RLMCMXONOFRGMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 520.41, ALogP 4.62, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C
InChIKey: RNWFVTPNHGOAMY-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.57, ALogP 2.29, HBA 8, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: PSJXTUCCJLEFFC-NCZOVAKNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.59, ALogP 5.61, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): C[C@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AYVHAGIUGRHDQX-AXPFDKOBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.51, ALogP 5.88, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: MWDBDXYHNJXGND-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.79, ALogP 8.83, HBA 2, HBD 3, PSA 70.23, QED 0.18
Compound (SMILES): CCCCCCC(=O)NCC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: FNJBUUXUERIHMQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.68, ALogP 6.93, HBA 2, HBD 3, PSA 70.23, QED 0.28
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN(C)Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: QUZHRQSFJYFDCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 0, PSA 68.44, QED 0.56
Compound (SMILES): c1ccc(COc2nn3c(C4CCC4)nnc3c3ccccc23)nc1
InChIKey: IDTSXEWVFBEMPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ATCGGRVKBBGEQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): CN(C)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BNMOXMJDRLQWOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.23, ALogP 4.2, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: YCQFFXDKKZNVEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCCN3CCCCC3)c2c1C
InChIKey: MNBVXKNOKLAALS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.44, ALogP 4.17, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): COc1cccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2cccc(OC)c2)c1
InChIKey: LGJRNTZTLVGGIY-DVQZYHKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.59, ALogP 5.61, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(N)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: LSAVPOITAZCHEO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.41, ALogP 2.82, HBA 5, HBD 2, PSA 82.05, QED 0.42
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: DHEQLSFAAHXFEP-BJMVGYQFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.56, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccc(Cl)cc1
InChIKey: FSHLHNXMNVQREI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.98, ALogP 7.57, HBA 3, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3cccc(Cl)c3)C(=O)NC2=O)c2ccccc21
InChIKey: WDKNOTYYBBUUEH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.78, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: LHGRZBUIYQSMLQ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.05, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cn1cc(C2=C(c3ccc(N)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: QYDVONWRHPRJQY-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 2, PSA 77.12, QED 0.56
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: QFXMHNZCUIIRHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: IFBAGWIMPPBASO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.4, ALogP 4.52, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
InChIKey: KHAWDEWNXJIVCJ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.25, ALogP 2.61, HBA 6, HBD 0, PSA 120.42, QED 0.48
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KFBKCZIAECRELC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: SUJIRXPARWQGPA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 591.97, ALogP 11.65, HBA 2, HBD 3, PSA 53.16, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: LIRRUDAXNNWWTH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.92, ALogP 10.87, HBA 2, HBD 3, PSA 53.16, QED 0.12
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCCc4ccccn4)nn23)cc1
InChIKey: RTHSDLLYNWWMSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccco1)c1ccccc1
InChIKey: IRJXFWXQMUTBKI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.57, ALogP 6.18, HBA 3, HBD 3, PSA 66.3, QED 0.39
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCCCNC(C)(C)C)c2c1C
InChIKey: JBAHFSJPHFPFKG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 347.46, ALogP 4.47, HBA 5, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)(C)C)c2c1C
InChIKey: VAKUOBVYGMAXIO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.43, ALogP 3.05, HBA 6, HBD 2, PSA 80.93, QED 0.75
Compound (SMILES): O=C(/C=C/C=C(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1cccnc1
InChIKey: LAUSVRPTAXRLJF-FPYGCLRLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.49, ALogP 5.49, HBA 2, HBD 1, PSA 41.99, QED 0.28
Compound (SMILES): O=C(C/C=C/C=C(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIKey: RQHLYEKIBHJFMW-BQYQJAHWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.53, ALogP 5.6, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: QOBKEONCLBCUMN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 2.15, HBA 5, HBD 1, PSA 85.24, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: PQUNWYHOMQGOAT-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.74, ALogP 2.28, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YBDBYPQFIMSFJW-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 261.66, ALogP 3.48, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CCCCc1nc2ccc([C@@H]3[C@H]4CCCN3OC4)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RDMPKUGTZFCSQG-QABMSTFYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.66, ALogP 5.33, HBA 8, HBD 1, PSA 101.82, QED 0.28