lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1
InChIKey: XOMRUHWGUJNGLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 397.61, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CCC(NCc3cncn3C2)C1=O
InChIKey: MVPXMHNFAQUXRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510, ALogP 5.04, HBA 6, HBD 1, PSA 83.18, QED 0.39
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1
InChIKey: FVCKWPQMLLACPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.53, ALogP 3.58, HBA 8, HBD 2, PSA 123.66, QED 0.39
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-n2cccc2)cc1)C1CCCCCC1
InChIKey: SFQNEDKFLSSTOV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.5, ALogP 6.65, HBA 2, HBD 1, PSA 37.27, QED 0.44
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1
InChIKey: PXMJLFGIXDKOBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 502.55, ALogP 4.72, HBA 7, HBD 2, PSA 129.63, QED 0.35
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)C3CC3)c(=O)oc2c1
InChIKey: VIWOOVZGEDFUGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 528.59, ALogP 5.4, HBA 7, HBD 2, PSA 118.73, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCS
InChIKey: RUUJMVPJNBGASC-VIFPVBQESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 259.37, ALogP 1.64, HBA 4, HBD 1, PSA 46.61, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(=O)O
InChIKey: NFWQZSLSBTWRGP-URQAAJBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 954.14, ALogP -1.48, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): C/C(=C\C(C)Cc1ccccc1)CCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: NLNJIEVMUWDLAZ-DTQAZKPQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat squalene synthase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.5, ALogP 3.75, HBA 4, HBD 4, PSA 132.13, QED 0.27
Compound (SMILES): CC(C/C=C/c1ccccc1)CC(C)CCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: DSEOFKAKDCUIFI-NTEUORMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat squalene synthase
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.56, ALogP 4.69, HBA 4, HBD 4, PSA 132.13, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(O)cc1
InChIKey: JDWRXEQNEOUDRB-PQFHHTBUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 322.36, ALogP 3.08, HBA 4, HBD 2, PSA 74.68, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cncn3)cc2)C2CCCCCC2)c(C)c1
InChIKey: LWUFZGZUOIDQDZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.58, ALogP 5.95, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFRUVWMGGRBAII-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.33, ALogP -0.02, HBA 10, HBD 5, PSA 162.9, QED 0.35
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1
InChIKey: XOMRUHWGUJNGLC-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.61, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cc(C)cc(C)n3)cc2C(=O)O)c1
InChIKey: IITAYGVKEQCVLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against Lck SH2 domain
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 462.46, ALogP 3.61, HBA 6, HBD 4, PSA 158.58, QED 0.43
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccccc1
InChIKey: IBNGPFLSWWZTBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.45, ALogP 5.49, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)NCc3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: QDOQSXGHLPRVKF-RSXGOPAZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 565.61, ALogP 0.48, HBA 11, HBD 3, PSA 160.8, QED 0.18
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccsc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: DJSRVEKEKCGUQQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.66, ALogP 8.1, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CCC(NCc3cncn31)C2=O
InChIKey: CIFGPLIJBYKXOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of dog Cytochrome P450 3A by macrocycles
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 83.18, QED 0.61
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccsc2)cc1)C1CCCCCC1
InChIKey: CDWWAWASJXYBHD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.55, ALogP 7.59, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3cc[nH]n3)c2)C2CCCCC2)c(C)c1
InChIKey: YYSCMSAFCLRSCE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.57, ALogP 6.37, HBA 2, HBD 2, PSA 61.02, QED 0.51
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1cccc(-c2cc[nH]n2)c1)C1CCCCCC1
InChIKey: QXDOEXBOFWTADF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.72, ALogP 6.98, HBA 5, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1cccc(-c2cc[nH]n2)c1)C1CCCCCC1
InChIKey: ZGHNLFPJMWGJCL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.49, ALogP 6.25, HBA 2, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1C(=O)O
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 166.13, ALogP 1.08, HBA 2, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3nccn3)cc2)C2CCCCCC2)c(C)c1
InChIKey: JEQYJHBOYOSSEG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.58, ALogP 5.95, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3ccnn3)cc2)C2CCCCCC2)c(C)c1
InChIKey: BCSOAOKLWFTXGN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.58, ALogP 5.95, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): c1cc(CCCc2c[nH]cn2)ccn1
InChIKey: UKKROAMTGBMPKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1ccc(CCCc2c[nH]cn2)nc1
InChIKey: ZHNFWWBRAOLLMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: KRKCYEQJGKMBKL-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.13, ALogP 3.71, HBA 7, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: ZESGOIBULDUMRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 384.48, ALogP 4.36, HBA 4, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: UABYWVBODUFLHL-VHEBQXMUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against human Calpain 1 isolated from erythrocytes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.6, ALogP 4.53, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HHKDFYRBBJFURY-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.69, ALogP 0.48, HBA 7, HBD 6, PSA 194.74, QED 0.15
Compound (SMILES): CCOC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: WEAHFODXINKIKT-SFIUMABJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 684.8, ALogP 0.05, HBA 9, HBD 6, PSA 250.63, QED 0.05
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DTVUNGVLCHTUFC-UHCVVMIDSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 670.77, ALogP -0.04, HBA 8, HBD 7, PSA 261.63, QED 0.06
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cccs3)cc2)C2CCCCCC2)c(C)c1
InChIKey: ANYGJGAGCGELBY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.66, ALogP 8.1, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2cccs2)cc1)C1CCCCCC1
InChIKey: QOHNXNTVDSJSLO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.55, ALogP 7.59, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccnn3C)cc2)C2CCCCCC2)c(C)c1
InChIKey: FCCFOWDZDUCFQT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: OXQKFIHVHFGYRB-CCEZHUSRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against human Calpain 1 isolated from erythrocytes
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 428.54, ALogP 3.14, HBA 4, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12
InChIKey: UAHDGOJUTHMOTA-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against human Calpain 1 isolated from erythrocytes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.5, ALogP 5.55, HBA 2, HBD 1, PSA 46.17, QED 0.32
Compound (SMILES): CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XLOSXPIJNUVWSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 372.51, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cn[nH]c3)cc2)C2CCCCCC2)c(C)c1
InChIKey: AERBEHWYVDIYIK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cc[nH]n3)cc2)C2CCCCCC2)c(C)c1
InChIKey: VEUUZNRZPWCSJQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12
InChIKey: AODZHARIGFCGAC-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against human Calpain 1 isolated from erythrocytes
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 420.51, ALogP 4.84, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): CCCCC(NC(=O)c1ccccc1/C=C/c1ccc(CN(C)C)cc1)C(N)=O
InChIKey: PVEWYPRSIGWUAA-FOCLMDBBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against human Calpain 1 isolated from erythrocytes
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 393.53, ALogP 3.69, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: JAUAIPLXUZRXAH-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 641.71, ALogP 2.07, HBA 11, HBD 3, PSA 160.8, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1CCCN2C(=O)C[C@@H](CS)C(=O)N12
InChIKey: HLVPIMXVFCLKAM-BQBZGAKWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 258.3, ALogP -0.24, HBA 4, HBD 2, PSA 77.92, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3n[nH]c(C)n3)cc2)C2CCCCCC2)c(C)c1
InChIKey: IFRBRNSHNRMHSR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.61, ALogP 6.46, HBA 3, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: JMVUOXLBVAOZCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.47, ALogP 2.73, HBA 7, HBD 2, PSA 114.43, QED 0.64
Compound (SMILES): CNc1cc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: RREYCVXDIYCIMA-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 593.7, ALogP 5.13, HBA 5, HBD 4, PSA 104.72, QED 0.19
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: FBTRQCVYUQUHSD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 575.71, ALogP 4.99, HBA 5, HBD 4, PSA 104.72, QED 0.2
Compound (SMILES): CN(C)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: DIMZZOUXFBIBDD-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 589.74, ALogP 5.01, HBA 5, HBD 3, PSA 95.93, QED 0.22
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1
InChIKey: VFFLYJLYWKMAOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.66, ALogP 6.37, HBA 5, HBD 2, PSA 96.61, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LPHRVZPLNGRXOZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 447.97, ALogP 2.58, HBA 8, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PMFZQWVRDGSFAW-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 588.71, ALogP 5.15, HBA 5, HBD 3, PSA 109.76, QED 0.21
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3cc[nH]n3)c2)C2CCCCCC2)c(C)c1
InChIKey: STAKTOXRYBVHMR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: IOAZQBRQOPSGMR-IADCTJSHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 579.71, ALogP 6.1, HBA 5, HBD 0, PSA 52.57, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cnco3)cc2)C2CCCCCC2)c(C)c1
InChIKey: BYBCUEOMNZXJRL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.58, ALogP 7.02, HBA 3, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2c[nH]c(-c3ccccc3)n2)C2CCCCCC2)c(C)c1
InChIKey: HOBVPCHQUHESRO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.6, ALogP 6.76, HBA 2, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1C=CCn2c(=O)n(CS)c(=O)n21
InChIKey: MYJYWAFMHQMLBI-YFKPBYRVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.24, ALogP -1.11, HBA 7, HBD 2, PSA 86.23, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CCC(F)(F)F)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: YBVNHKQEBNISKG-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 585.64, ALogP 6.2, HBA 5, HBD 0, PSA 52.57, QED 0.38
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: JBVORPHTFJNKFO-FNZWTVRRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 543.68, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cnn(C)c3)cc2)C2CCCCCC2)c(C)c1
InChIKey: YZHVDVMPAFWSQJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1
InChIKey: UDNCOTKJZZVWPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 580.71, ALogP 6.97, HBA 6, HBD 2, PSA 109.5, QED 0.18
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: VRCLMLMEOKXRHL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.74, ALogP 8.52, HBA 5, HBD 1, PSA 54.46, QED 0.23
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 530.67, ALogP 2.05, HBA 8, HBD 8, PSA 163.18, QED 0.1
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1
InChIKey: JPNYRBVKJYFOBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.53, ALogP 4.99, HBA 6, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: IOWGBMSSVZVFKH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 496.01, ALogP 3.55, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LZZIGVORZVSTNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.99, ALogP 3.54, HBA 7, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): COc1cc(Cl)cc2c(C(=O)N[C@@H]3C4(C)CCC(C4)C3(C)C)c(C)n(CCN3CCOCC3)c12
InChIKey: BOXMLADZYBZPKU-DYDBGPTBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.07, ALogP 4.89, HBA 5, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): CCN(C[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: BIPOJEMOOGZCMZ-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 424.5, ALogP 3.27, HBA 3, HBD 2, PSA 98.15, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccnn3C)c2)C2CCCCCC2)c(C)c1
InChIKey: PKGCLZQXBDMHFD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CCC(NCc3cncn3C2)C1=O
InChIKey: UEBNHTSMTQUOQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.55, ALogP 4.39, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCC(CCOCCOC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: SMABGRXWDGFPEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 545.66, ALogP 3.97, HBA 9, HBD 2, PSA 132.89, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: YVQYBHMPFVHZNU-HUGQBSPZSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.47, ALogP -2.58, HBA 7, HBD 5, PSA 176.58, QED 0.27
Compound (SMILES): C=CCN(CC=C)Cc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: WANZUOVFWFGQCV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.49, ALogP 4.43, HBA 3, HBD 0, PSA 18.84, QED 0.68
Compound (SMILES): CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: BQIFXNSKBXZEIQ-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 517.64, ALogP 5.26, HBA 5, HBD 0, PSA 52.57, QED 0.54
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1
InChIKey: WWXDGSCJMHTQQR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccn3)cc2)C2CCCCCC2)c(C)c1
InChIKey: WBDJZFPTCOPZKU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.6, ALogP 6.55, HBA 3, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: IMYDDAIISPRBDR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.62, ALogP 7.43, HBA 2, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CN(C)CCO)cc5)sc34)ccc2[nH]1
InChIKey: CIAUVJBQJHPXQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.59, ALogP 5.92, HBA 5, HBD 3, PSA 64.18, QED 0.29
Compound (SMILES): c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CN4CCOCC4)cc3)cc2n1
InChIKey: JCKSFAJUCQVQOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.57, ALogP 6.02, HBA 5, HBD 2, PSA 53.18, QED 0.35
Compound (SMILES): COc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1OC
InChIKey: MBOMVGGFKXGWMJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 306.37, ALogP 3.28, HBA 4, HBD 0, PSA 34.06, QED 0.87
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)SC1CCCCC1
InChIKey: VLMRWCMYNRMYKE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.52, ALogP 6.21, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: BJGCUGXZSIBUBN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.97, ALogP 3.34, HBA 7, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: CYGUSDVXGIEDMH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 419.53, ALogP 2.69, HBA 7, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LQABNCQTZIOQJK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.99, ALogP 2.97, HBA 8, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn(C)n2)c1
InChIKey: NMFQRVZBCBUDHR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.7, ALogP 6.47, HBA 6, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): COc1cc(C2=Cc3ccccc3C3=NCCN23)cc(OC)c1OC
InChIKey: ZNENOHIDSLSQCG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.29, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1Br
InChIKey: FOGSSEYMMHPPFH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCCCCCCCCCCCOC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: PMAAGQWKTHBQBV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.7, ALogP 8.79, HBA 4, HBD 1, PSA 55.4, QED 0.23
Compound (SMILES): CCCCCCCCCCCCSC(=O)NC(=O)Oc1c(OC)cc(OC)cc1OC
InChIKey: SXBMZFPINRHRDM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.62, ALogP 6.57, HBA 7, HBD 1, PSA 83.09, QED 0.3
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: QGHIVQCBHGZYHH-RSXGOPAZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.6, ALogP 0.91, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MUKZHIVHSTYUKP-KHUIQGCPSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 659.75, ALogP -0.71, HBA 8, HBD 8, PSA 277.42, QED 0.06
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against C-C chemokine receptor type 5
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: UCSNADLMSSLSFX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 276.34, ALogP 3.27, HBA 3, HBD 0, PSA 24.83, QED 0.84
Compound (SMILES): Oc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: SLBRKSWFKKEJBR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 262.31, ALogP 2.97, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NAYUKRZMBPSGCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): CCCCCCCCCCCCC/C=C1\C[C@@H](OC(C)=O)[C@H](CO)OC1=O
InChIKey: BHBFVWRHXRLYLG-WPPCNUOBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.54, ALogP 4.85, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1
InChIKey: CNMSAIQUKYYMGN-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1
InChIKey: LZEJCTIJSMQOTB-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): C=CCOC(=O)CC(O)(CC(=O)NCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OCC=C
InChIKey: YLVMQBPSTIXROC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.47, ALogP -0.62, HBA 10, HBD 3, PSA 166.02, QED 0.26
Compound (SMILES): O=c1c2cc(O)ccc2oc2c1oc1ccc(O)cc12
InChIKey: SDWOHEDVWORTJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCN6CCNCC6)cc5)sc34)ccc2[nH]1
InChIKey: MEAHQSFATRAJHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.68, ALogP 5.49, HBA 6, HBD 4, PSA 68.01, QED 0.21
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1cccc(-c2cc[nH]n2)c1
InChIKey: UHAGKVLCYZOHCZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.74, ALogP 6.52, HBA 6, HBD 2, PSA 77.15, QED 0.24
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1
InChIKey: SEUIMKBYBKTVTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.1, ALogP 7.08, HBA 5, HBD 2, PSA 96.61, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@@H](CO)C1
InChIKey: BNGAHEQYKMAXEK-ZWKOTPCHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1
InChIKey: KJOFXQKVGTXQTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61