lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIKey: HOQUSTXYXSUJDG-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): CCCCc1nc2ccc(C3CCC4CCCC4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FMWJXVVDCILAHE-UHFFFAOYSA-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 560.7, ALogP 6.65, HBA 7, HBD 1, PSA 98.58, QED 0.23
Compound (SMILES): CCCCc1nc2ccc([C@H]3OC[C@H]4[C@@H]3ON3[C@@H]4CCC3(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WOAIFBDCDAQVMS-PXTDVBALSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 617.75, ALogP 5.88, HBA 9, HBD 1, PSA 111.05, QED 0.23
Compound (SMILES): Cn1cc(C2=C(c3ccc4ccccc4c3)C(=O)NC2=O)c2ccccc21
InChIKey: URVKCDCCZPNJLS-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.39, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: STTILKKNKXMNIF-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.39, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): CC(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYDPSWCXRCQOAC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 5.55, HBA 1, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): COc1cc2c3c(c4ccc(O)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
InChIKey: SBVBOLGVLBCFIL-PGRDOPGGSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.43, ALogP 3.73, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): O=C(CCC=C(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIKey: BZVZGWHNPFAOHX-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 384.52, ALogP 5.43, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): CC(=O)c1cccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
InChIKey: NUWDDLFERGKQRG-JXMROGBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.56, ALogP 4.09, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: YTBUMNNIZGPKLZ-IZZDOVSWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.55, ALogP 3.89, HBA 6, HBD 1, PSA 84.94, QED 0.23
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Cl
InChIKey: ZGILLTVEEBNDOB-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 182.57, ALogP 2.12, HBA 3, HBD 0, PSA 66.93, QED 0.49
Compound (SMILES): N#Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: OZKOAADVLVCNFO-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.57, ALogP 2.12, HBA 3, HBD 0, PSA 66.93, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIKey: ABIRJSXDDHUMAD-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 3.77, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnn4)nn23)cc1
InChIKey: RUOVJURXWIHZPL-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIKey: RGDHMJMNRYQXCW-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CCCCCCC(C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIKey: MLTDUHSWTZFCMQ-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00772
Assay: Inhibitory activity against porcine pancreatic elastase (PP elastase) expressed as inhibitory constant
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.61, ALogP 6.63, HBA 4, HBD 1, PSA 67.51, QED 0.25
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
InChIKey: IAMMMQJIUFFPMO-JXMROGBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 512.55, ALogP 3.89, HBA 6, HBD 1, PSA 84.94, QED 0.23
Compound (SMILES): COc1ccc(CNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)cc1
InChIKey: CXLKPXBPOPTFNY-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.31, ALogP 5.15, HBA 6, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: GJWDRNPPBDVMAH-KPKJPENVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.59, ALogP 3.95, HBA 6, HBD 1, PSA 78.95, QED 0.22
Compound (SMILES): C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: VXDPUKHUSNJVCJ-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 303.32, ALogP 2.89, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: JTKJHCOCJWYYKZ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.24, ALogP 0.78, HBA 6, HBD 0, PSA 103.58, QED 0.45
Compound (SMILES): CC(C)(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: CFYASTOPBBPUEO-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 333.39, ALogP 3.55, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CCCCc1nc2ccc([C@H]3OC[C@@H]4ON5[C@@H](CCC5(C)C)[C@@H]43)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KRMWQGULLPZCFZ-NIRAYWGMSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 617.75, ALogP 5.88, HBA 9, HBD 1, PSA 111.05, QED 0.23
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: VILUTCCMDDBKAG-DLOTVTLYSA-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 617.81, ALogP 3.99, HBA 7, HBD 4, PSA 111.13, QED 0.26
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: DYORENMOYLYMBP-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.63, ALogP 6.59, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccncc1)c1ccccc1
InChIKey: WVAIDDYLIPUXCC-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 430.6, ALogP 5.98, HBA 3, HBD 3, PSA 66.05, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1cccnc1)c1ccccc1
InChIKey: XXQAELFWFGIAAW-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.6, ALogP 5.98, HBA 3, HBD 3, PSA 66.05, QED 0.39
Compound (SMILES): Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: OMZWEMXAKFVJGS-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.78, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cc1ccccc1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: CIXYARKGFUUHHW-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.36, ALogP 3.05, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(OC(C)=O)c1CCCC
InChIKey: HCQGETOIRMHVAF-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00772
Assay: Inhibitory activity against porcine pancreatic elastase (PP elastase) expressed as inhibitory constant
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.62, ALogP 6.67, HBA 5, HBD 0, PSA 73.58, QED 0.21
Compound (SMILES): Cn1cc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)NC2=O)c2ccccc21
InChIKey: IHTJAOYORDQOPO-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.33, ALogP 3.76, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: ODVAMUDYBBPTAL-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: GMMHLRXVGDOCDA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 287.77, ALogP 5.38, HBA 1, HBD 0, PSA 4.93, QED 0.61
Compound (SMILES): CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SPLFGEFBTYQRPO-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.78, ALogP 4.48, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)N1
InChIKey: AXFDDKKRVFMVHY-OFAZKWMESA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 411.46, ALogP 0.53, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): C[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AYVHAGIUGRHDQX-UTJZZEGQSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.51, ALogP 5.88, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): CN(C)c1ccc2cncnc2c1
InChIKey: LVYAGZPLTVBEOL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 173.22, ALogP 1.7, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CSc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: AYZKBILFOZHAJJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.43, ALogP 3.47, HBA 4, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCCNCc3cccnc3)c2c1C
InChIKey: WVIFNQSMGQMTKX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.43, ALogP 3.87, HBA 6, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): O=C1NCCN1CCN1CCC(C2CN(c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: MJIFNEGWZJIOKW-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 408.52, ALogP 3.8, HBA 3, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): CCCCc1nc2ccc(C3=NN[C@H]4C(=O)N(C)C(=O)[C@@H]34)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QEZDSBUQAHQRIY-XTEPFMGCSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 587.64, ALogP 2.93, HBA 10, HBD 2, PSA 151.12, QED 0.26
Compound (SMILES): CCCCc1nc2ccc(C3=NN4CCCC4C3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BPYRQFVJPKMNBY-UHFFFAOYSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.66, ALogP 5.21, HBA 8, HBD 1, PSA 104.95, QED 0.29
Compound (SMILES): CCCCCCCCCCCCNCC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: CKOSPXQNTZMPRA-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 521.83, ALogP 9.35, HBA 2, HBD 3, PSA 53.16, QED 0.16
Compound (SMILES): CCCCc1nc2ccc(C3CCC4CCCCC4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WTVPTPQDMRYJAD-UHFFFAOYSA-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 574.73, ALogP 7.04, HBA 7, HBD 1, PSA 98.58, QED 0.21
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-APCVTMOQSA-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 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1ccccc1CNC(=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: DVMNWHOQQSLWLE-KEHXXDLJSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 631.8, ALogP 3.51, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CCCCCCCCCCCCNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: QYHYUELMTGVPHC-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.81, ALogP 9.31, HBA 2, HBD 3, PSA 53.16, QED 0.18
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(Cl)c2)nc2ncnc1-2
InChIKey: QCVDQVZWWDKIKH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.66, ALogP 2.55, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: WATKEYSVNBHFPF-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.49, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-KRWDZBQOSA-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: ZXEVFSPNUIEQJL-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: MKXXQHSAJJMCBR-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1cccc(Cl)c1
InChIKey: MSWZPFQOAIQKFS-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 446.98, ALogP 7.57, HBA 3, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1Cl
InChIKey: HTIVQRSGBOUPBD-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.98, ALogP 7.57, HBA 3, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): COc1ccc2cncnc2c1
InChIKey: CHRMMMLUWHPZAH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): CN(C)c1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: VUFZZYOKJHFSAA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(Cc1ccccc1)NCc1ccccc1O
InChIKey: FIAQNKRHOLWVFD-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.63, ALogP 6.16, HBA 3, HBD 4, PSA 73.39, QED 0.29
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H](CO)ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GXGPQZSLPQKAHA-LXFBAYGMSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 551.65, ALogP 4.3, HBA 9, HBD 2, PSA 122.05, QED 0.28
Compound (SMILES): N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CCN5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJMWONLUUGZNIQ-DQSJYHHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Delta Opioid receptor in Guinea pig brain membranes
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 735.88, ALogP 1.89, HBA 11, HBD 6, PSA 173.34, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-ZHOVQHOQSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Oc1[nH]c(Nc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: GZSSIAWYAPMXAK-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: TWTYLCVLKNHZDT-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): COc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: XFDJSPMIYIIGLF-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 332.16, ALogP 2.93, HBA 6, HBD 1, PSA 72.82, QED 0.79
Compound (SMILES): O=S(=O)(NCCCCCCCCCCc1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: ANHJFDNMPMIHKX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 413.59, ALogP 5.2, HBA 3, HBD 2, PSA 74.85, QED 0.38
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(O)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: CQVGLBTZZGJXTR-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.4, ALogP 2.94, HBA 5, HBD 2, PSA 76.26, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-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 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)C)cc1
InChIKey: DKYVYDRLVFSEHS-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.64, ALogP 6.27, HBA 3, HBD 3, PSA 62.39, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1cccs1)c1ccccc1
InChIKey: NYGXWAWOFVVQLI-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.64, ALogP 6.65, HBA 3, HBD 3, PSA 53.16, QED 0.35
Compound (SMILES): COc1cccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(OC)c2)c1
InChIKey: YGABXJKFEIODKZ-FRKPEAEDSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.56, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): O=C(/C=C/C=C(c1cccc(Cl)c1)c1cccc(Cl)c1)NCCCCc1cccnc1
InChIKey: DFLJFWPHOWAYHJ-LHHJGKSTSA-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 451.4, ALogP 6.52, HBA 2, HBD 1, PSA 41.99, QED 0.23
Compound (SMILES): Cc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1C
InChIKey: DIVBQHIPVLWIEC-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 330.39, ALogP 3.36, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O
InChIKey: OBGCNPMVHGQBTE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HL elastase) expressed as inhibitory constant
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 398.54, ALogP 6.19, HBA 4, HBD 1, PSA 67.51, QED 0.43
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-RNBBLLSTSA-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-INIZCTEOSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-LJFRYMOQSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-NTFGGDPESA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: SINHNCOFBIYLPM-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 331.18, ALogP 2.97, HBA 6, HBD 2, PSA 75.62, QED 0.77
Compound (SMILES): Fc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KRRHOFYUUHSVEQ-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.14, ALogP 3.67, HBA 4, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): Clc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: APXDAYLGZSXVDB-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.59, ALogP 4.18, HBA 4, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4C5CCC(C)(C)N5O[C@H]4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FTQMHMPDLSMCCB-XJHBHMKYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 617.75, ALogP 6.23, HBA 9, HBD 1, PSA 111.05, QED 0.22
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4C(c5ccccc5)=NO[C@H]4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KZTPDCDWHKWXHE-JGADYYLWSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 623.72, ALogP 6.47, HBA 9, HBD 1, PSA 120.17, QED 0.2
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccoc1)c1ccccc1
InChIKey: VACSHNQLULEGPN-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): Cc1ccc(C)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: AJAGWKXGNBDGDQ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.39, ALogP 3.36, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cn1cc(C2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)c2ccccc21
InChIKey: REXQMUUMBIEMKR-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.33, ALogP 3.76, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3cnccc23)c1
InChIKey: BWXVBEQVOBGQHC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc(CNc2ncnc3cnccc23)cc1
InChIKey: SCPGISLJHLHVLE-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cn1cc(C2=C(c3ccccc3[N+](=O)[O-])C(=O)NC2=O)c2ccccc21
InChIKey: HJXOAWWNHWZRHO-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.33, ALogP 2.65, HBA 5, HBD 1, PSA 94.24, QED 0.45
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: IGNXHSPBUUSUHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)NCC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: YDGHRVMZLYLKQM-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.82, ALogP 8.88, HBA 2, HBD 3, PSA 70.23, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIKey: LKTSQUIZGWIGAG-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 267.35, ALogP 5.07, HBA 1, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccccc1CNC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: SCOYAVKKOHTDNJ-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.63, ALogP 6.59, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): CCCCc1nc2ccc([C@@H]3[C@@H]4C(=O)CC[C@@H]4ON3C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TYECQFDFMUOJRO-FAOMPSFFSA-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 575.67, ALogP 4.9, HBA 9, HBD 1, PSA 118.89, QED 0.28
Compound (SMILES): CCCCc1nc2ccc([C@H]3[C@@H]4C(=O)CC[C@@H]4ON3Cc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MYSNBLPDCHNSRW-GZSDNXPSSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 651.77, ALogP 6.47, HBA 9, HBD 1, PSA 118.89, QED 0.18
Compound (SMILES): O=C(O)CP(=O)(O)O
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 140.03, ALogP -0.75, HBA 2, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): O=C(/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1
InChIKey: XMGXYXVSTYXTSE-LHHJGKSTSA-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 = 20 nM (pChEMBL 7.699999809265137)
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(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIKey: CTVPNMZQMXKFTB-NVMNQCDNSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.51, ALogP 5.21, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): Cc1noc(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: OIGRVBGGQVHPRF-SBZNDKMQSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 636.77, ALogP 2.81, HBA 9, HBD 4, PSA 154.23, QED 0.26
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1Br
InChIKey: QLFUNEMAEDOUNJ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.43, ALogP 7.68, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CCCCCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: SISBOEFAYNVPMR-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 493.74, ALogP 8.05, HBA 2, HBD 3, PSA 70.23, QED 0.22
Compound (SMILES): CCCCCN(CCCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HMBMWEPLDCEHPO-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 376.91, ALogP 4.62, HBA 4, HBD 0, PSA 80.52, QED 0.32
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(F)cc1
InChIKey: QWHXHLDNSXLAPX-QMMMGPOBSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 197.21, ALogP 1.34, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: WMBRHVWLKLLTEE-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): COc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cn(C)c2c1
InChIKey: JSVMZIMMLIKDPH-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.42, ALogP 3.25, HBA 5, HBD 1, PSA 65.26, QED 0.55